PubChemLite - Sulfobacin b (C32H65NO5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCC[C@H]([C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCC(C)C)O

InChI

InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1

InChIKey

JICKJYGLSKDGIC-IOWSJCHKSA-N

Compound name

(2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanoylamino)hexadecane-1-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]+	576.46568	252.0
[M+Na]+	598.44762	256.1
[M-H]-	574.45112	243.5
[M+NH4]+	593.49222	254.5
[M+K]+	614.42156	258.6
[M+H-H2O]+	558.45566	249.1
[M+HCOO]-	620.45660	246.7
[M+CH3COO]-	634.47225	257.8
[M+Na-2H]-	596.43307	236.1
[M]+	575.45785	250.6
[M]-	575.45895	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.46568

252.0

[M+Na]+

598.44762

256.1

[M-H]-

574.45112

243.5

[M+NH4]+

593.49222

254.5

[M+K]+

614.42156

258.6

[M+H-H2O]+

558.45566

249.1

[M+HCOO]-

620.45660

246.7

[M+CH3COO]-

634.47225

257.8

[M+Na-2H]-

596.43307

236.1

[M]+

575.45785

250.6

[M]-

575.45895

250.6

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

Sulfobacin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe