CID 87990637

12-(phosphonooxy)octadecanoate(3-)

Structural Information

Molecular Formula
C18H37O6P
SMILES
CCCCCCC(CCCCCCCCCCC(=O)O)OP(=O)(O)O
InChI
InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)
InChIKey
QZULXZYUVCCXJM-UHFFFAOYSA-N
Compound name
12-phosphonooxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

380.2328 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.24008 202.1
[M+Na]+ 403.22202 197.6
[M-H]- 379.22552 186.6
[M+NH4]+ 398.26662 193.1
[M+K]+ 419.19596 199.8
[M+H-H2O]+ 363.23006 193.4
[M+HCOO]- 425.23100 203.2
[M+CH3COO]- 439.24665 214.7
[M+Na-2H]- 401.20747 196.8
[M]+ 380.23225 191.3
[M]- 380.23335 191.3
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