PubChemLite - Darexaban (C27H30N4O4)

Structural Information

Molecular Formula

SMILES

CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3O)NC(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)

InChIKey

IJNIQYINMSGIPS-UHFFFAOYSA-N

Compound name

N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide

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]+	475.23398	218.2
[M+Na]+	497.21592	219.5
[M-H]-	473.21942	227.1
[M+NH4]+	492.26052	220.8
[M+K]+	513.18986	220.6
[M+H-H2O]+	457.22396	205.9
[M+HCOO]-	519.22490	232.9
[M+CH3COO]-	533.24055	238.8
[M+Na-2H]-	495.20137	216.4
[M]+	474.22615	212.1
[M]-	474.22725	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.23398

218.2

[M+Na]+

497.21592

219.5

[M-H]-

473.21942

227.1

[M+NH4]+

492.26052

220.8

[M+K]+

513.18986

220.6

[M+H-H2O]+

457.22396

205.9

[M+HCOO]-

519.22490

232.9

[M+CH3COO]-

533.24055

238.8

[M+Na-2H]-

495.20137

216.4

[M]+

474.22615

212.1

[M]-

474.22725

212.1

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

Darexaban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe