CID 70699011

Pe-cer(d16:1/24:1(15z))

Structural Information

Molecular Formula
C42H83N2O6P
SMILES
CCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C42H83N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-14-12-10-8-6-4-2/h16-17,33,35,40-41,45H,3-15,18-32,34,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b17-16-,35-33+/t40-,41+/m0/s1
InChIKey
OWLFZZDSKIGRMW-GXCULFSQSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]hexadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.5989 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.60618 281.1
[M+Na]+ 765.58812 284.5
[M-H]- 741.59162 271.6
[M+NH4]+ 760.63272 280.6
[M+K]+ 781.56206 286.2
[M+H-H2O]+ 725.59616 268.3
[M+HCOO]- 787.59710 276.6
[M+CH3COO]- 801.61275 292.1
[M+Na-2H]- 763.57357 258.7
[M]+ 742.59835 272.9
[M]- 742.59945 272.9
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.