CID 70678863
Beta-d-galf-(1->4)-alpha-l-rhap-(1->3)-alpha-d-glcpnac-1-diphospho-trans,octacis-decaprenol(2-)
Structural Information
- Molecular Formula
- C70H117NO21P2
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/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)/CCC=C(C)C)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O
- InChI
- InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1
- InChIKey
- CIWORBPAKLZHPO-GGMIFMEYSA-N
- Compound name
- [(2R,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenoxy]-hydroxyphosphoryl] hydrogen phosphate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1370.7666 | 358.4 |
[M+Na]+ | 1392.7485 | 354.7 |
[M-H]- | 1368.7520 | 368.3 |
[M+NH4]+ | 1387.7931 | 359.7 |
[M+K]+ | 1408.7225 | 349.2 |
[M+H-H2O]+ | 1352.7566 | 343.9 |
[M+HCOO]- | 1414.7575 | 358.8 |
[M+CH3COO]- | 1428.7732 | 359.7 |
[M+Na-2H]- | 1390.7340 | 390.7 |
[M]+ | 1369.7588 | 365.7 |
[M]- | 1369.7598 | 365.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.