PubChemLite - Bacillithiol(1-) (C13H22N2O10S)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N)O)O)O

InChI

InChI=1S/C13H22N2O10S/c14-4(3-26)11(21)15-8-10(20)9(19)6(2-16)25-13(8)24-5(12(22)23)1-7(17)18/h4-6,8-10,13,16,19-20,26H,1-3,14H2,(H,15,21)(H,17,18)(H,22,23)/t4-,5-,6+,8+,9+,10+,13-/m0/s1

InChIKey

UHNHELGKNQMNGF-AOQKXWSCSA-N

Compound name

(2S)-2-[(2R,3R,4R,5S,6R)-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic 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]+	399.10680	185.4
[M+Na]+	421.08874	184.5
[M+NH4]+	416.13334	184.4
[M+K]+	437.06268	187.5
[M-H]-	397.09224	180.0
[M+Na-2H]-	419.07419	178.6
[M]+	398.09897	182.8
[M]-	398.10007	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.10680

185.4

[M+Na]+

421.08874

184.5

[M+NH4]+

416.13334

184.4

[M+K]+

437.06268

187.5

[M-H]-

397.09224

180.0

[M+Na-2H]-

419.07419

178.6

[M]+

398.09897

182.8

[M]-

398.10007

182.8

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

Bacillithiol(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe