PubChemLite - Chebi:157652 (C64H121NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O

InChI

InChI=1S/C64H121NO5/c1-3-5-7-9-11-13-15-17-29-34-38-42-46-50-54-58-64(69)70-59-55-51-47-43-39-35-31-28-26-24-22-20-18-19-21-23-25-27-30-33-37-41-45-49-53-57-63(68)65-61(60-66)62(67)56-52-48-44-40-36-32-16-14-12-10-8-6-4-2/h11,13,17,29,52,56,61-62,66-67H,3-10,12,14-16,18-28,30-51,53-55,57-60H2,1-2H3,(H,65,68)/b13-11-,29-17-,56-52+/t61-,62+/m0/s1

InChIKey

JXMILGVWFPPHGA-NWVYCAGWSA-N

Compound name

[28-[[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-28-oxooctacosyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	984.93178	344.4
[M+Na]+	1006.9137	346.2
[M+NH4]+	1001.9583	344.9
[M+K]+	1022.8877	350.3
[M-H]-	982.91722	326.8
[M+Na-2H]-	1004.8992	336.7
[M]+	983.92395	340.8
[M]-	983.92505	340.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

984.93178

344.4

[M+Na]+

1006.9137

346.2

[M+NH4]+

1001.9583

344.9

[M+K]+

1022.8877

350.3

[M-H]-

982.91722

326.8

[M+Na-2H]-

1004.8992

336.7

[M]+

983.92395

340.8

[M]-

983.92505

340.8

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

Chebi:157652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe