PubChemLite - Pe-cer(d15:2(4e,6e)/20:0(2oh)) (C37H73N2O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCC)O)O

InChI

InChI=1S/C37H73N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-36(41)37(42)39-34(33-46-47(43,44)45-32-31-38)35(40)29-27-25-23-21-14-12-10-8-6-4-2/h23,25,27,29,34-36,40-41H,3-22,24,26,28,30-33,38H2,1-2H3,(H,39,42)(H,43,44)/b25-23+,29-27+/t34-,35+,36?/m0/s1

InChIKey

SBYLPQJUQDWOFD-KRMCRCNYSA-N

Compound name

2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyicosanoylamino)pentadeca-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]+	689.52284	264.7
[M+Na]+	711.50478	267.8
[M-H]-	687.50828	258.7
[M+NH4]+	706.54938	264.3
[M+K]+	727.47872	268.0
[M+H-H2O]+	671.51282	251.9
[M+HCOO]-	733.51376	258.0
[M+CH3COO]-	747.52941	279.0
[M+Na-2H]-	709.49023	244.0
[M]+	688.51501	255.7
[M]-	688.51611	255.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.52284

264.7

[M+Na]+

711.50478

267.8

[M-H]-

687.50828

258.7

[M+NH4]+

706.54938

264.3

[M+K]+

727.47872

268.0

[M+H-H2O]+

671.51282

251.9

[M+HCOO]-

733.51376

258.0

[M+CH3COO]-

747.52941

279.0

[M+Na-2H]-

709.49023

244.0

[M]+

688.51501

255.7

[M]-

688.51611

255.7

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

Pe-cer(d15:2(4e,6e)/20:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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