CID 134812400

Oob-ps

Structural Information

Molecular Formula
C28H50NO11P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCC=O
InChI
InChI=1S/C28H50NO11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26(31)37-21-24(40-27(32)19-17-20-30)22-38-41(35,36)39-23-25(29)28(33)34/h9-10,20,24-25H,2-8,11-19,21-23,29H2,1H3,(H,33,34)(H,35,36)/b10-9-/t24-,25+/m1/s1
InChIKey
ANNYJABKBDHEJJ-MVKCUJKCSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-(4-oxobutanoyloxy)propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.31213 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.31941 242.7
[M+Na]+ 630.30135 247.0
[M-H]- 606.30485 243.7
[M+NH4]+ 625.34595 251.0
[M+K]+ 646.27529 243.7
[M+H-H2O]+ 590.30939 234.2
[M+HCOO]- 652.31033 242.0
[M+CH3COO]- 666.32598 258.0
[M+Na-2H]- 628.28680 226.5
[M]+ 607.31158 239.2
[M]- 607.31268 239.2
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.