CID 134812512

Oa-pa

Structural Information

Molecular Formula
C30H55O10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C30H55O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-29(33)38-25-27(26-39-41(35,36)37)40-30(34)24-21-18-15-16-19-22-28(31)32/h9-10,27H,2-8,11-26H2,1H3,(H,31,32)(H2,35,36,37)/b10-9-/t27-/m1/s1
InChIKey
IHHQFWLUVQSACE-RKVKURJASA-N
Compound name
9-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl]oxy-9-oxononanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3533 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.36058 245.9
[M+Na]+ 629.34252 247.4
[M-H]- 605.34602 241.3
[M+NH4]+ 624.38712 251.2
[M+K]+ 645.31646 246.2
[M+H-H2O]+ 589.35056 236.8
[M+HCOO]- 651.35150 247.2
[M+CH3COO]- 665.36715 254.3
[M+Na-2H]- 627.32797 227.9
[M]+ 606.35275 243.6
[M]- 606.35385 243.6
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.