PubChemLite - Flovagatran (C27H36BN3O7)

Structural Information

Molecular Formula

SMILES

B([C@H](CCCOC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)(O)O

InChI

InChI=1S/C27H36BN3O7/c1-37-17-9-15-24(28(35)36)30-25(32)23-14-8-16-31(23)26(33)22(18-20-10-4-2-5-11-20)29-27(34)38-19-21-12-6-3-7-13-21/h2-7,10-13,22-24,35-36H,8-9,14-19H2,1H3,(H,29,34)(H,30,32)/t22-,23+,24+/m1/s1

InChIKey

PAOGOXGDGABPSC-SGNDLWITSA-N

Compound name

[(1R)-4-methoxy-1-[[(2S)-1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butyl]boronic 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]+	526.27193	222.4
[M+Na]+	548.25387	217.8
[M-H]-	524.25737	225.9
[M+NH4]+	543.29847	224.5
[M+K]+	564.22781	216.9
[M+H-H2O]+	508.26191	211.8
[M+HCOO]-	570.26285	235.0
[M+CH3COO]-	584.27850	244.1
[M+Na-2H]-	546.23932	215.9
[M]+	525.26410	221.2
[M]-	525.26520	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.27193

222.4

[M+Na]+

548.25387

217.8

[M-H]-

524.25737

225.9

[M+NH4]+

543.29847

224.5

[M+K]+

564.22781

216.9

[M+H-H2O]+

508.26191

211.8

[M+HCOO]-

570.26285

235.0

[M+CH3COO]-

584.27850

244.1

[M+Na-2H]-

546.23932

215.9

[M]+

525.26410

221.2

[M]-

525.26520

221.2

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

Flovagatran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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