CID 122706075

Beta-d-glca-(1->3)-alpha-d-galnac-(1->6)-alpha-d-galnac-diphospho-ditrans,octacis-undecaprenol

Structural Information

Molecular Formula
C77H126N2O23P2
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[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)C(=O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C77H126N2O23P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-96-103(91,92)102-104(93,94)101-76-64(78-60(13)81)68(85)66(83)63(98-76)48-95-75-65(79-61(14)82)72(67(84)62(47-80)97-75)99-77-71(88)69(86)70(87)73(100-77)74(89)90/h25,27,29,31,33,35,37,39,41,43,45,62-73,75-77,80,83-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,78,81)(H,79,82)(H,89,90)(H,91,92)(H,93,94)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73+,75+,76-,77-/m1/s1
InChIKey
JENBVMGOXAUBFJ-SMVSCTSASA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[hydroxy-[hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxyoxan-2-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1508.8226 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1509.8299 388.9
[M+Na]+ 1531.8118 393.2
[M+NH4]+ 1526.8564 393.7
[M+K]+ 1547.7858 388.1
[M-H]- 1507.8153 389.7
[M+Na-2H]- 1529.7973 412.7
[M]+ 1508.8221 393.7
[M]- 1508.8231 393.7
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.