PubChemLite - Argatroban-5 (C25H35N7O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H]1C[C@@H](CCN1C(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])NS(=O)(=O)C2=CC=CC3=C2N=CC(=C3)C)C

InChI

InChI=1S/C25H35N7O7S/c1-4-39-24(34)20-14-16(2)10-12-31(20)23(33)19(8-6-11-27-25(26)29-32(35)36)30-40(37,38)21-9-5-7-18-13-17(3)15-28-22(18)21/h5,7,9,13,15-16,19-20,30H,4,6,8,10-12,14H2,1-3H3,(H3,26,27,29)/t16-,19+,20-/m1/s1

InChIKey

DWOYDKNIEZWRDH-LSTHTHJFSA-N

Compound name

ethyl (2R,4R)-1-[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylate

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]+	578.23918	217.6
[M+Na]+	600.22112	220.9
[M+NH4]+	595.26572	217.8
[M+K]+	616.19506	221.3
[M-H]-	576.22462	218.9
[M+Na-2H]-	598.20657	219.1
[M]+	577.23135	217.7
[M]-	577.23245	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.23918

217.6

[M+Na]+

600.22112

220.9

[M+NH4]+

595.26572

217.8

[M+K]+

616.19506

221.3

[M-H]-

576.22462

218.9

[M+Na-2H]-

598.20657

219.1

[M]+

577.23135

217.7

[M]-

577.23245

217.7

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

Argatroban-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe