PubChemLite - Inogatran (C21H38N6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]2C(=O)NCCCN=C(N)N)NCC(=O)O

InChI

InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1

InChIKey

CDPROXZBMHOBTQ-SJORKVTESA-N

Compound name

2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-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]+	439.30272	202.2
[M+Na]+	461.28466	196.0
[M-H]-	437.28816	202.9
[M+NH4]+	456.32926	206.6
[M+K]+	477.25860	195.3
[M+H-H2O]+	421.29270	191.9
[M+HCOO]-	483.29364	214.9
[M+CH3COO]-	497.30929	242.7
[M+Na-2H]-	459.27011	196.2
[M]+	438.29489	190.5
[M]-	438.29599	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.30272

202.2

[M+Na]+

461.28466

196.0

[M-H]-

437.28816

202.9

[M+NH4]+

456.32926

206.6

[M+K]+

477.25860

195.3

[M+H-H2O]+

421.29270

191.9

[M+HCOO]-

483.29364

214.9

[M+CH3COO]-

497.30929

242.7

[M+Na-2H]-

459.27011

196.2

[M]+

438.29489

190.5

[M]-

438.29599

190.5

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

Inogatran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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