PubChemLite - Cerp(d18:1/22:0) (C40H80NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/b35-33+/t38-,39+/m0/s1

InChIKey

ZRTZYMMYLZPKEQ-GLQCRSEXSA-N

Compound name

[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] dihydrogen 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]+	702.57958	274.9
[M+Na]+	724.56152	276.1
[M-H]-	700.56502	263.1
[M+NH4]+	719.60612	273.8
[M+K]+	740.53546	278.8
[M+H-H2O]+	684.56956	262.4
[M+HCOO]-	746.57050	271.3
[M+CH3COO]-	760.58615	281.0
[M+Na-2H]-	722.54697	252.4
[M]+	701.57175	268.7
[M]-	701.57285	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.57958

274.9

[M+Na]+

724.56152

276.1

[M-H]-

700.56502

263.1

[M+NH4]+

719.60612

273.8

[M+K]+

740.53546

278.8

[M+H-H2O]+

684.56956

262.4

[M+HCOO]-

746.57050

271.3

[M+CH3COO]-

760.58615

281.0

[M+Na-2H]-

722.54697

252.4

[M]+

701.57175

268.7

[M]-

701.57285

268.7

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

Cerp(d18:1/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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