CID 87977831

Schembl6340952

Structural Information

Molecular Formula
C21H41O7P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
InChI
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/b8-7-
InChIKey
LWSYATLSXCUNTB-FPLPWBNLSA-N
Compound name
(2-hydroxy-3-phosphonooxypropyl) (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

436.259 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.26628 207.0
[M+Na]+ 459.24822 209.7
[M-H]- 435.25172 199.6
[M+NH4]+ 454.29282 206.7
[M+K]+ 475.22216 204.9
[M+H-H2O]+ 419.25626 197.5
[M+HCOO]- 481.25720 215.5
[M+CH3COO]- 495.27285 223.4
[M+Na-2H]- 457.23367 192.4
[M]+ 436.25845 203.5
[M]- 436.25955 203.5
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

patents stripe