Argatroban (C23H36N6O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C

InChI

InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1

InChIKey

KXNPVXPOPUZYGB-IOVMHBDKSA-N

Compound name

(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic 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]+	509.254076	212.4
[M+Na]+	531.236018	210.2
[M-H]-	507.239524	211.9
[M+NH4]+	526.280623	214.2
[M+K]+	547.209958	206.7
[M+H-H2O]+	491.244060	203.8
[M+HCOO]-	553.245001	216.1
[M+CH3COO]-	567.260651	250.8
[M+Na-2H]-	529.221466	209.9
[M]+	508.24625142	205.7
[M]-	508.24734858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.254076

212.4

[M+Na]+

531.236018

210.2

[M-H]-

507.239524

211.9

[M+NH4]+

526.280623

214.2

[M+K]+

547.209958

206.7

[M+H-H2O]+

491.244060

203.8

[M+HCOO]-

553.245001

216.1

[M+CH3COO]-

567.260651

250.8

[M+Na-2H]-

529.221466

209.9

[M]+

508.24625142

205.7

[M]-

508.24734858

205.7

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

Argatroban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe