PubChemLite - Bwgjxzvhjkywdg-kbpbesrzsa-n (C20H20N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)N[C@@H](CO)C(=O)O)SSC2=CC=CC=C2C(=O)N[C@@H](CO)C(=O)O

InChI

InChI=1S/C20H20N2O8S2/c23-9-13(19(27)28)21-17(25)11-5-1-3-7-15(11)31-32-16-8-4-2-6-12(16)18(26)22-14(10-24)20(29)30/h1-8,13-14,23-24H,9-10H2,(H,21,25)(H,22,26)(H,27,28)(H,29,30)/t13-,14-/m0/s1

InChIKey

BWGJXZVHJKYWDG-KBPBESRZSA-N

Compound name

(2S)-2-[[2-[[2-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-hydroxypropanoic 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]+	481.07338	203.1
[M+Na]+	503.05532	201.3
[M-H]-	479.05882	201.6
[M+NH4]+	498.09992	205.8
[M+K]+	519.02926	197.1
[M+H-H2O]+	463.06336	194.5
[M+HCOO]-	525.06430	206.3
[M+CH3COO]-	539.07995	230.0
[M+Na-2H]-	501.04077	199.5
[M]+	480.06555	203.7
[M]-	480.06665	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.07338

203.1

[M+Na]+

503.05532

201.3

[M-H]-

479.05882

201.6

[M+NH4]+

498.09992

205.8

[M+K]+

519.02926

197.1

[M+H-H2O]+

463.06336

194.5

[M+HCOO]-

525.06430

206.3

[M+CH3COO]-

539.07995

230.0

[M+Na-2H]-

501.04077

199.5

[M]+

480.06555

203.7

[M]-

480.06665

203.7

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

Bwgjxzvhjkywdg-kbpbesrzsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe