CID 52940196

Glca-beta-(1,2)-d-man-alpha-(1,3)-d-glc-beta-(1,4)-glc-alpha-1-diphosphoundecaprenol

Structural Information

Molecular Formula
C79H130O28P2
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)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C79H130O28P2/c1-13-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)47-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(46-82)101-78)102-77-70(91)72(63(84)60(45-81)99-77)103-79-74(65(86)62(83)59(44-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h13,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,14-24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/b48-13-,49-25-,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39+,57-41+,58-43+/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1
InChIKey
GVXHLXASJYGJHN-PKNWGLGESA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-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-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1588.8224 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1589.8297 390.1
[M+Na]+ 1611.8116 384.8
[M-H]- 1587.8151 401.0
[M+NH4]+ 1606.8562 390.5
[M+K]+ 1627.7856 377.3
[M+H-H2O]+ 1571.8197 379.0
[M+HCOO]- 1633.8206 389.0
[M+CH3COO]- 1647.8363 389.1
[M+Na-2H]- 1609.7971 426.3
[M]+ 1588.8219 388.5
[M]- 1588.8229 388.5
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.