CID 134812370

Okoha-pe

Structural Information

Molecular Formula
C30H52NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC(=O)/C=C/C=O
InChI
InChI=1S/C30H52NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29(34)38-25-28(26-40-42(36,37)39-24-22-31)41-30(35)21-20-27(33)18-17-23-32/h9-10,17-18,23,28H,2-8,11-16,19-22,24-26,31H2,1H3,(H,36,37)/b10-9-,18-17+/t28-/m1/s1
InChIKey
YKOVBCROVCVQHT-BJPYDILMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]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

617.3329 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.34018 246.1
[M+Na]+ 640.32212 251.7
[M-H]- 616.32562 245.7
[M+NH4]+ 635.36672 254.7
[M+K]+ 656.29606 248.3
[M+H-H2O]+ 600.33016 238.0
[M+HCOO]- 662.33110 249.7
[M+CH3COO]- 676.34675 261.5
[M+Na-2H]- 638.30757 230.1
[M]+ 617.33235 242.9
[M]- 617.33345 242.9
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.