PubChemLite - L-692429 (C29H31N7O2)

Structural Information

Molecular Formula

SMILES

CC(C)(CC(=O)N[C@@H]1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N

InChI

InChI=1S/C29H31N7O2/c1-29(2,30)17-26(37)31-24-16-15-21-7-3-6-10-25(21)36(28(24)38)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27-32-34-35-33-27/h3-14,24H,15-18,30H2,1-2H3,(H,31,37)(H,32,33,34,35)/t24-/m1/s1

InChIKey

SBJLJOFPWOYATP-XMMPIXPASA-N

Compound name

3-amino-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide

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]+	510.26122	230.0
[M+Na]+	532.24316	239.9
[M+NH4]+	527.28776	232.7
[M+K]+	548.21710	236.4
[M-H]-	508.24666	234.2
[M+Na-2H]-	530.22861	235.9
[M]+	509.25339	232.3
[M]-	509.25449	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.26122

230.0

[M+Na]+

532.24316

239.9

[M+NH4]+

527.28776

232.7

[M+K]+

548.21710

236.4

[M-H]-

508.24666

234.2

[M+Na-2H]-

530.22861

235.9

[M]+

509.25339

232.3

[M]-

509.25449

232.3

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

L-692429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe