PubChemLite - Melagatran (C22H31N5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@H](C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O

InChI

InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

InChIKey

DKWNMCUOEDMMIN-PKOBYXMFSA-N

Compound name

2-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]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]+	430.24488	211.0
[M+Na]+	452.22682	205.0
[M-H]-	428.23032	214.1
[M+NH4]+	447.27142	208.6
[M+K]+	468.20076	207.0
[M+H-H2O]+	412.23486	192.9
[M+HCOO]-	474.23580	222.7
[M+CH3COO]-	488.25145	239.2
[M+Na-2H]-	450.21227	204.1
[M]+	429.23705	209.1
[M]-	429.23815	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.24488

211.0

[M+Na]+

452.22682

205.0

[M-H]-

428.23032

214.1

[M+NH4]+

447.27142

208.6

[M+K]+

468.20076

207.0

[M+H-H2O]+

412.23486

192.9

[M+HCOO]-

474.23580

222.7

[M+CH3COO]-

488.25145

239.2

[M+Na-2H]-

450.21227

204.1

[M]+

429.23705

209.1

[M]-

429.23815

209.1

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

Melagatran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe