PubChemLite - Chembl298458 (C32H29N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCN3C4=CC=CC=C4C5=CC=CN5[C@H](C3=O)CC6=CC=C(C=C6)O

InChI

InChI=1S/C32H29N3O4/c36-23-16-14-22(15-17-23)21-29-32(39)34(28-12-5-4-11-26(28)27-13-8-20-33(27)29)18-6-1-7-19-35-30(37)24-9-2-3-10-25(24)31(35)38/h2-5,8-17,20,29,36H,1,6-7,18-19,21H2/t29-/m0/s1

InChIKey

TZGCSDXOQQPURU-LJAQVGFWSA-N

Compound name

2-[5-[(5S)-5-[(4-hydroxyphenyl)methyl]-6-oxo-5H-pyrrolo[1,2-d][1,4]benzodiazepin-7-yl]pentyl]isoindole-1,3-dione

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]+	520.22308	234.0
[M+Na]+	542.20502	241.4
[M-H]-	518.20852	243.2
[M+NH4]+	537.24962	241.3
[M+K]+	558.17896	236.1
[M+H-H2O]+	502.21306	223.7
[M+HCOO]-	564.21400	246.4
[M+CH3COO]-	578.22965	240.0
[M+Na-2H]-	540.19047	228.7
[M]+	519.21525	234.4
[M]-	519.21635	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.22308

234.0

[M+Na]+

542.20502

241.4

[M-H]-

518.20852

243.2

[M+NH4]+

537.24962

241.3

[M+K]+

558.17896

236.1

[M+H-H2O]+

502.21306

223.7

[M+HCOO]-

564.21400

246.4

[M+CH3COO]-

578.22965

240.0

[M+Na-2H]-

540.19047

228.7

[M]+

519.21525

234.4

[M]-

519.21635

234.4

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

Chembl298458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe