PubChemLite - Pe-cer(d18:0(17me)/16:0(3oh,15me)) (C38H79N2O7P)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCC(C(COP(=O)(O)OCCN)NC(=O)CC(CCCCCCCCCCCC(C)C)O)O

InChI

InChI=1S/C38H79N2O7P/c1-33(2)25-21-17-13-9-6-5-7-12-16-20-24-28-37(42)36(32-47-48(44,45)46-30-29-39)40-38(43)31-35(41)27-23-19-15-11-8-10-14-18-22-26-34(3)4/h33-37,41-42H,5-32,39H2,1-4H3,(H,40,43)(H,44,45)

InChIKey

BSSJRTVTWGQSMK-UHFFFAOYSA-N

Compound name

2-aminoethyl [3-hydroxy-2-[(3-hydroxy-15-methylhexadecanoyl)amino]-17-methyloctadecyl] 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]+	707.56978	269.8
[M+Na]+	729.55172	272.5
[M-H]-	705.55522	264.7
[M+NH4]+	724.59632	271.9
[M+K]+	745.52566	275.2
[M+H-H2O]+	689.55976	258.0
[M+HCOO]-	751.56070	256.2
[M+CH3COO]-	765.57635	285.4
[M+Na-2H]-	727.53717	249.1
[M]+	706.56195	261.9
[M]-	706.56305	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.56978

269.8

[M+Na]+

729.55172

272.5

[M-H]-

705.55522

264.7

[M+NH4]+

724.59632

271.9

[M+K]+

745.52566

275.2

[M+H-H2O]+

689.55976

258.0

[M+HCOO]-

751.56070

256.2

[M+CH3COO]-

765.57635

285.4

[M+Na-2H]-

727.53717

249.1

[M]+

706.56195

261.9

[M]-

706.56305

261.9

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

Pe-cer(d18:0(17me)/16:0(3oh,15me))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe