CID 131786772

Cl(i-12:0/i-17:0/18:2(9z,11z)/i-12:0)

Structural Information

Molecular Formula
C68H128O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C68H128O17P2/c1-8-9-10-11-12-13-14-15-16-17-20-23-26-35-42-49-65(70)78-55-64(85-68(73)52-45-38-31-29-34-41-48-61(6)7)58-83-87(76,77)81-54-62(69)53-80-86(74,75)82-57-63(56-79-66(71)50-43-36-30-28-33-40-47-60(4)5)84-67(72)51-44-37-27-24-21-18-19-22-25-32-39-46-59(2)3/h13-16,59-64,69H,8-12,17-58H2,1-7H3,(H,74,75)(H,76,77)/b14-13-,16-15-/t62-,63+,64+/m0/s1
InChIKey
IRBRTYMRKHBVLP-IMDOTUOMSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(15-methylhexadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1278.8627 Da
Monoisotopic Mass

21.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1279.8700 407.1
[M+Na]+ 1301.8519 402.2
[M-H]- 1277.8554 404.4
[M+NH4]+ 1296.8965 428.6
[M+K]+ 1317.8259 417.3
[M+H-H2O]+ 1261.8600 390.4
[M+HCOO]- 1323.8609 380.7
[M+CH3COO]- 1337.8766 357.9
[M+Na-2H]- 1299.8374 374.0
[M]+ 1278.8622 427.8
[M]- 1278.8632 427.8
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.