PubChemLite - Atecegatran metoxil (C22H23ClF2N4O5)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CC=C(C=C1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3=CC(=CC(=C3)Cl)OC(F)F)O)\N

InChI

InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1

InChIKey

XSNMGLZVFNDDPW-ZWKOTPCHSA-N

Compound name

(2S)-1-[(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl]-N-[[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]methyl]azetidine-2-carboxamide

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]+	497.13978	218.5
[M+Na]+	519.12172	219.3
[M-H]-	495.12522	222.3
[M+NH4]+	514.16632	216.4
[M+K]+	535.09566	219.7
[M+H-H2O]+	479.12976	200.0
[M+HCOO]-	541.13070	228.9
[M+CH3COO]-	555.14635	247.5
[M+Na-2H]-	517.10717	211.8
[M]+	496.13195	226.5
[M]-	496.13305	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13978

218.5

[M+Na]+

519.12172

219.3

[M-H]-

495.12522

222.3

[M+NH4]+

514.16632

216.4

[M+K]+

535.09566

219.7

[M+H-H2O]+

479.12976

200.0

[M+HCOO]-

541.13070

228.9

[M+CH3COO]-

555.14635

247.5

[M+Na-2H]-

517.10717

211.8

[M]+

496.13195

226.5

[M]-

496.13305

226.5

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

Atecegatran metoxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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