CID 131784711

Cl(i-13:0/i-15:0/i-17:0/a-15:0)[rac]

Structural Information

Molecular Formula
C69H134O17P2
SMILES
CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C69H134O17P2/c1-9-62(8)48-40-32-24-18-19-27-36-44-52-69(74)86-64(55-79-66(71)49-41-33-25-16-12-10-11-14-21-29-37-45-59(2)3)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(56-80-67(72)50-42-34-28-20-23-31-39-47-61(6)7)85-68(73)51-43-35-26-17-13-15-22-30-38-46-60(4)5/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)/t62?,63?,64-,65-/m1/s1
InChIKey
PPBQXZZATWXFMQ-JKBBBKPCSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(12-methyltetradecanoyloxy)propyl] 15-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1296.9097 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.9170 412.9
[M+Na]+ 1319.8989 407.2
[M-H]- 1295.9024 409.5
[M+NH4]+ 1314.9435 435.2
[M+K]+ 1335.8729 424.0
[M+H-H2O]+ 1279.9070 396.6
[M+HCOO]- 1341.9079 382.2
[M+CH3COO]- 1355.9236 361.1
[M+Na-2H]- 1317.8844 379.3
[M]+ 1296.9092 435.1
[M]- 1296.9102 435.1
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.