PubChemLite - Pe-cer(d14:1/24:1(15z)) (C40H79N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-12-10-8-6-4-2/h15-16,31,33,38-39,43H,3-14,17-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b16-15-,33-31+/t38-,39+/m0/s1

InChIKey

QKLBJRVUSQKWLB-FVZSKFGPSA-N

Compound name

2-aminoethyl [(E,2S,3R)-3-hydroxy-2-[[(Z)-tetracos-15-enoyl]amino]tetradec-4-enyl] hydrogen phosphate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	715.57485	274.9
[M+Na]+	737.55679	278.6
[M-H]-	713.56029	266.1
[M+NH4]+	732.60139	274.5
[M+K]+	753.53073	279.5
[M+H-H2O]+	697.56483	262.3
[M+HCOO]-	759.56577	271.2
[M+CH3COO]-	773.58142	286.8
[M+Na-2H]-	735.54224	253.3
[M]+	714.56702	266.6
[M]-	714.56812	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.57485

274.9

[M+Na]+

737.55679

278.6

[M-H]-

713.56029

266.1

[M+NH4]+

732.60139

274.5

[M+K]+

753.53073

279.5

[M+H-H2O]+

697.56483

262.3

[M+HCOO]-

759.56577

271.2

[M+CH3COO]-

773.58142

286.8

[M+Na-2H]-

735.54224

253.3

[M]+

714.56702

266.6

[M]-

714.56812

266.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe-cer(d14:1/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe