PubChemLite - Tanogitran (C25H31N7O3)

Structural Information

Molecular Formula

SMILES

C[C@@](C1=CC2=C(C=C1)N(C(=N2)CNC3=CC=C(C=C3)C(=N)N)C)(C(=O)N4CCCC4)NCC(=O)O

InChI

InChI=1S/C25H31N7O3/c1-25(29-15-22(33)34,24(35)32-11-3-4-12-32)17-7-10-20-19(13-17)30-21(31(20)2)14-28-18-8-5-16(6-9-18)23(26)27/h5-10,13,28-29H,3-4,11-12,14-15H2,1-2H3,(H3,26,27)(H,33,34)/t25-/m1/s1

InChIKey

MAOALPSHCIBFJZ-RUZDIDTESA-N

Compound name

2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]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]+	478.25612	210.2
[M+Na]+	500.23806	215.5
[M+NH4]+	495.28266	212.5
[M+K]+	516.21200	217.1
[M-H]-	476.24156	212.7
[M+Na-2H]-	498.22351	213.7
[M]+	477.24829	210.8
[M]-	477.24939	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.25612

210.2

[M+Na]+

500.23806

215.5

[M+NH4]+

495.28266

212.5

[M+K]+

516.21200

217.1

[M-H]-

476.24156

212.7

[M+Na-2H]-

498.22351

213.7

[M]+

477.24829

210.8

[M]-

477.24939

210.8

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

Tanogitran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe