CID 134812403

Oov-ps

Structural Information

Molecular Formula
C29H52NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC=O
InChI
InChI=1S/C29H52NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(32)38-22-25(41-28(33)20-17-18-21-31)23-39-42(36,37)40-24-26(30)29(34)35/h9-10,21,25-26H,2-8,11-20,22-24,30H2,1H3,(H,34,35)(H,36,37)/b10-9-/t25-,26+/m1/s1
InChIKey
SVXSULYDOZLDRX-OCKDQWCZSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-(5-oxopentanoyloxy)propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.3278 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.33508 246.2
[M+Na]+ 644.31702 250.3
[M-H]- 620.32052 246.8
[M+NH4]+ 639.36162 254.4
[M+K]+ 660.29096 247.4
[M+H-H2O]+ 604.32506 237.6
[M+HCOO]- 666.32600 245.0
[M+CH3COO]- 680.34165 260.7
[M+Na-2H]- 642.30247 229.5
[M]+ 621.32725 242.8
[M]- 621.32835 242.8
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.