PubChemLite - Otamixaban (C25H26N4O4)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](CC1=CC(=CC=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC=C(C=C2)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1

InChIKey

PFGVNLZDWRZPJW-OPAMFIHVSA-N

Compound name

methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]amino]butanoate

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]+	447.20268	206.1
[M+Na]+	469.18462	206.3
[M-H]-	445.18812	211.7
[M+NH4]+	464.22922	210.0
[M+K]+	485.15856	197.5
[M+H-H2O]+	429.19266	199.4
[M+HCOO]-	491.19360	224.1
[M+CH3COO]-	505.20925	229.4
[M+Na-2H]-	467.17007	206.0
[M]+	446.19485	201.1
[M]-	446.19595	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20268

206.1

[M+Na]+

469.18462

206.3

[M-H]-

445.18812

211.7

[M+NH4]+

464.22922

210.0

[M+K]+

485.15856

197.5

[M+H-H2O]+

429.19266

199.4

[M+HCOO]-

491.19360

224.1

[M+CH3COO]-

505.20925

229.4

[M+Na-2H]-

467.17007

206.0

[M]+

446.19485

201.1

[M]-

446.19595

201.1

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

Otamixaban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe