CID 139583276

Chebi:198133

Structural Information

Molecular Formula
C70H132N2O23P2
SMILES
CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCC)O)O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCC)O
InChI
InChI=1S/C70H132N2O23P2/c1-6-11-16-21-26-27-32-37-42-47-61(78)90-55(45-40-35-30-24-19-14-9-4)50-59(76)72-64-68(93-62(79)48-53(74)43-38-33-28-22-17-12-7-2)67(94-96(82,83)84)56(51-73)91-69(64)88-52-57-65(80)66(81)63(70(92-57)95-97(85,86)87)71-58(75)49-54(44-39-34-29-23-18-13-8-3)89-60(77)46-41-36-31-25-20-15-10-5/h53-57,63-70,73-74,80-81H,6-52H2,1-5H3,(H,71,75)(H,72,76)(H2,82,83,84)(H2,85,86,87)/t53-,54-,55-,56-,57-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1
InChIKey
MUSMANHMXROOTP-XMHDWVHVSA-N
Compound name
[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-decanoyloxydodecanoyl]amino]-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-3-[[(3R)-3-dodecanoyloxydodecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1430.8696 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1431.8769 376.6
[M+Na]+ 1453.8588 372.9
[M-H]- 1429.8623 381.0
[M+NH4]+ 1448.9034 375.8
[M+K]+ 1469.8328 363.3
[M+H-H2O]+ 1413.8669 361.2
[M+HCOO]- 1475.8678 374.6
[M+CH3COO]- 1489.8835 375.3
[M+Na-2H]- 1451.8443 407.7
[M]+ 1430.8691 374.2
[M]- 1430.8701 374.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.