CID 131792724

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

Structural Information

Molecular Formula
C65H126O17P2
SMILES
CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C65H126O17P2/c1-9-56(6)42-34-26-18-15-16-19-29-37-45-62(67)75-51-61(82-65(70)48-40-32-24-22-28-36-44-58(8)11-3)54-80-84(73,74)78-50-59(66)49-77-83(71,72)79-53-60(52-76-63(68)46-38-30-23-21-27-35-43-57(7)10-2)81-64(69)47-39-31-20-14-12-13-17-25-33-41-55(4)5/h55-61,66H,9-54H2,1-8H3,(H,71,72)(H,73,74)/t56?,57?,58?,59-,60+,61+/m0/s1
InChIKey
NXOHHWITQCMMEM-LUWWCCAZSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1240.847 Da
Monoisotopic Mass

20.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1241.8543 402.4
[M+Na]+ 1263.8362 397.2
[M-H]- 1239.8397 400.4
[M+NH4]+ 1258.8808 424.6
[M+K]+ 1279.8102 412.6
[M+H-H2O]+ 1223.8443 386.2
[M+HCOO]- 1285.8452 373.1
[M+CH3COO]- 1299.8609 353.7
[M+Na-2H]- 1261.8217 369.9
[M]+ 1240.8465 422.9
[M]- 1240.8475 422.9
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.