PubChemLite - Einecs 262-937-3 (C40H74O7S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC/C=C\CCCCCCCC)S(=O)(=O)O

InChI

InChI=1S/C40H74O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-39(41)37-38(48(43,44)45)40(42)47-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38H,3-16,21-37H2,1-2H3,(H,43,44,45)/b19-17-,20-18-

InChIKey

MGJPGKUTNSWPEQ-CLFAGFIQSA-N

Compound name

1,4-bis[(Z)-octadec-9-enoxy]-1,4-dioxobutane-2-sulfonic acid

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]+	699.52278	276.5
[M+Na]+	721.50472	279.1
[M-H]-	697.50822	264.0
[M+NH4]+	716.54932	281.4
[M+K]+	737.47866	283.1
[M+H-H2O]+	681.51276	274.3
[M+HCOO]-	743.51370	279.1
[M+CH3COO]-	757.52935	275.1
[M+Na-2H]-	719.49017	257.8
[M]+	698.51495	278.4
[M]-	698.51605	278.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.52278

276.5

[M+Na]+

721.50472

279.1

[M-H]-

697.50822

264.0

[M+NH4]+

716.54932

281.4

[M+K]+

737.47866

283.1

[M+H-H2O]+

681.51276

274.3

[M+HCOO]-

743.51370

279.1

[M+CH3COO]-

757.52935

275.1

[M+Na-2H]-

719.49017

257.8

[M]+

698.51495

278.4

[M]-

698.51605

278.4

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

Einecs 262-937-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe