CID 23724633

(9s,10s)-10-hydroxy-9-(phosphonooxy)octadecanoic acid

Structural Information

Molecular Formula
C18H37O7P
SMILES
CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)OP(=O)(O)O)O
InChI
InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/t16-,17-/m0/s1
InChIKey
UELBXEKQONEDKM-IRXDYDNUSA-N
Compound name
(9S,10S)-10-hydroxy-9-phosphonooxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

396.2277 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23498 196.2
[M+Na]+ 419.21692 198.2
[M-H]- 395.22042 190.1
[M+NH4]+ 414.26152 194.9
[M+K]+ 435.19086 193.4
[M+H-H2O]+ 379.22496 186.4
[M+HCOO]- 441.22590 200.9
[M+CH3COO]- 455.24155 215.3
[M+Na-2H]- 417.20237 182.4
[M]+ 396.22715 191.9
[M]- 396.22825 192.0
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

patents stripe