CID 134812478

Okoha-pg

Structural Information

Molecular Formula
C31H53O12P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(=O)/C=C/C=O
InChI
InChI=1S/C31H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-30(36)40-25-29(26-42-44(38,39)41-24-28(35)23-33)43-31(37)21-20-27(34)18-17-22-32/h9-10,17-18,22,28-29,33,35H,2-8,11-16,19-21,23-26H2,1H3,(H,38,39)/b10-9-,18-17+/t28-,29+/m0/s1
InChIKey
VVKHIYCJYDDCAO-RDBNESAMSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-4,7-dioxohept-5-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.32745 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.33473 254.8
[M+Na]+ 671.31667 256.7
[M-H]- 647.32017 254.0
[M+NH4]+ 666.36127 263.7
[M+K]+ 687.29061 255.4
[M+H-H2O]+ 631.32471 246.4
[M+HCOO]- 693.32565 254.6
[M+CH3COO]- 707.34130 259.7
[M+Na-2H]- 669.30212 236.9
[M]+ 648.32690 254.0
[M]- 648.32800 254.0
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.