PubChemLite - Pe-cer(d16:2(4e,6e)/18:1(9z)) (C36H69N2O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H69N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,23,25,27,29,34-35,39H,3-15,18-22,24,26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b17-16-,25-23+,29-27+/t34-,35+/m0/s1

InChIKey

PMJRTBWJKGZJLC-WZPORSFTSA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]hexadeca-4,6-dienyl] 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]+	657.49658	259.9
[M+Na]+	679.47852	264.9
[M-H]-	655.48202	253.4
[M+NH4]+	674.52312	259.8
[M+K]+	695.45246	263.6
[M+H-H2O]+	639.48656	247.7
[M+HCOO]-	701.48750	258.5
[M+CH3COO]-	715.50315	274.6
[M+Na-2H]-	677.46397	240.4
[M]+	656.48875	251.1
[M]-	656.48985	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.49658

259.9

[M+Na]+

679.47852

264.9

[M-H]-

655.48202

253.4

[M+NH4]+

674.52312

259.8

[M+K]+

695.45246

263.6

[M+H-H2O]+

639.48656

247.7

[M+HCOO]-

701.48750

258.5

[M+CH3COO]-

715.50315

274.6

[M+Na-2H]-

677.46397

240.4

[M]+

656.48875

251.1

[M]-

656.48985

251.1

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

Pe-cer(d16:2(4e,6e)/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe