CID 134812463

Pkoha-pg

Structural Information

Molecular Formula
C29H51O12P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCC(=O)/C=C/C=O
InChI
InChI=1S/C29H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-28(34)38-23-27(24-40-42(36,37)39-22-26(33)21-31)41-29(35)19-18-25(32)16-15-20-30/h15-16,20,26-27,31,33H,2-14,17-19,21-24H2,1H3,(H,36,37)/b16-15+/t26-,27+/m0/s1
InChIKey
JOPYDPZCXIRCRB-LSZUOZHKSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(E)-4,7-dioxohept-5-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3118 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.31908 249.8
[M+Na]+ 645.30102 251.4
[M-H]- 621.30452 248.9
[M+NH4]+ 640.34562 258.4
[M+K]+ 661.27496 249.8
[M+H-H2O]+ 605.30906 241.5
[M+HCOO]- 667.31000 249.5
[M+CH3COO]- 681.32565 255.5
[M+Na-2H]- 643.28647 232.2
[M]+ 622.31125 249.0
[M]- 622.31235 249.0
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.