PubChemLite - Thrombin inhibitor 1 (C22H20Cl2F2N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC=C1)Cl)NC(=O)CC2=C(C=CC(=NCC(C3=CC=CC=[N+]3[O-])(F)F)N2O)Cl

InChI

InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/t14-/m1/s1

InChIKey

QNBCEVFVDCKHNZ-CQSZACIVSA-N

Compound name

2-[3-chloro-6-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]imino-1-hydroxypyridin-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

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]+	497.09532	211.0
[M+Na]+	519.07726	216.9
[M-H]-	495.08076	213.2
[M+NH4]+	514.12186	214.6
[M+K]+	535.05120	204.5
[M+H-H2O]+	479.08530	203.9
[M+HCOO]-	541.08624	217.6
[M+CH3COO]-	555.10189	230.4
[M+Na-2H]-	517.06271	213.5
[M]+	496.08749	210.5
[M]-	496.08859	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.09532

211.0

[M+Na]+

519.07726

216.9

[M-H]-

495.08076

213.2

[M+NH4]+

514.12186

214.6

[M+K]+

535.05120

204.5

[M+H-H2O]+

479.08530

203.9

[M+HCOO]-

541.08624

217.6

[M+CH3COO]-

555.10189

230.4

[M+Na-2H]-

517.06271

213.5

[M]+

496.08749

210.5

[M]-

496.08859

210.5

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

Thrombin inhibitor 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe