CID 134812296

Oob-pc

Structural Information

Molecular Formula
C30H57NO9P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC=O
InChI
InChI=1S/C30H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(33)37-26-28(40-30(34)22-20-24-32)27-39-41(35,36)38-25-23-31(2,3)4/h12-13,24,28H,5-11,14-23,25-27H2,1-4H3/p+1/b13-12-/t28-/m1/s1
InChIKey
MJNUVNFSRSRQLY-FQGSIFQHSA-O
Compound name
2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-(4-oxobutanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3771 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.38438 247.3
[M+Na]+ 629.36632 251.5
[M-H]- 605.36982 247.0
[M+NH4]+ 624.41092 257.0
[M+K]+ 645.34026 248.7
[M+H-H2O]+ 589.37436 234.0
[M+HCOO]- 651.37530 257.9
[M+CH3COO]- 665.39095 255.7
[M+Na-2H]- 627.35177 231.3
[M]+ 606.37655 245.6
[M]- 606.37765 245.6
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.