PubChemLite - Mercaptocarboxylate inhibitor (C19H19N5O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC[C@H](CS)C(=O)N=C(C2=CC=C(S2)CN3C=NN=N3)C(=O)O

InChI

InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/t14-/m1/s1

InChIKey

DUKDFMPUZRDWLT-CQSZACIVSA-N

Compound name

2-[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(tetrazol-1-ylmethyl)thiophen-2-yl]acetic 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]+	430.10021	197.2
[M+Na]+	452.08215	204.3
[M-H]-	428.08565	203.1
[M+NH4]+	447.12675	205.6
[M+K]+	468.05609	199.1
[M+H-H2O]+	412.09019	188.8
[M+HCOO]-	474.09113	207.6
[M+CH3COO]-	488.10678	222.5
[M+Na-2H]-	450.06760	193.3
[M]+	429.09238	203.4
[M]-	429.09348	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.10021

197.2

[M+Na]+

452.08215

204.3

[M-H]-

428.08565

203.1

[M+NH4]+

447.12675

205.6

[M+K]+

468.05609

199.1

[M+H-H2O]+

412.09019

188.8

[M+HCOO]-

474.09113

207.6

[M+CH3COO]-

488.10678

222.5

[M+Na-2H]-

450.06760

193.3

[M]+

429.09238

203.4

[M]-

429.09348

203.4

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

Mercaptocarboxylate inhibitor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe