CID 52940083

6-o-acetyl-beta-d-mannosyl-(1,4)-beta-d-glucoronate-(1,2)-alpha-n-acetyl-d-mannosyl-(1,3)-beta-d-glucosyl-(1,4)-alpha-d-glucosyl-diphosphoundecaprenol

Structural Information

Molecular Formula
C89H144O35P2
SMILES
C/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C89H144O35P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-113-125(107,108)124-126(109,110)123-88-77(103)73(99)79(65(47-91)115-88)118-87-78(104)80(70(96)64(46-90)114-87)119-89-82(72(98)69(95)67(117-89)50-112-63(14)93)121-86-76(102)74(100)81(83(122-86)84(105)106)120-85-75(101)71(97)68(94)66(116-85)49-111-62(13)92/h15,27,29,31,33,35,37,39,41,43,45,64-83,85-91,94-104H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,105,106)(H,107,108)(H,109,110)/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,85+,86-,87+,88-,89-/m1/s1
InChIKey
WXHLSPDGJCEEES-FXCCJKEVSA-N
Compound name
(2S,3S,4R,5R,6R)-6-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[hydroxy-[hydroxy-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2S,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

1834.8964 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1835.9037 421.6
[M+Na]+ 1857.8856 415.2
[M-H]- 1833.8891 436.1
[M+NH4]+ 1852.9302 422.1
[M+K]+ 1873.8596 407.8
[M+H-H2O]+ 1817.8937 412.1
[M+HCOO]- 1879.8946 419.7
[M+CH3COO]- 1893.9103 418.9
[M+Na-2H]- 1855.8711 459.6
[M]+ 1834.8959 414.5
[M]- 1834.8969 414.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.