PubChemLite - Chembl319147 (C27H26N2O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)SC3=C2N(C[C@@H](NC3=O)CC4=CC=CC=C4)CC5=CC(=CC=C5)OC

InChI

InChI=1S/C27H26N2O3S/c1-31-21-10-6-9-19(14-21)16-29-17-20(13-18-7-4-3-5-8-18)28-27(30)26-25(29)23-15-22(32-2)11-12-24(23)33-26/h3-12,14-15,20H,13,16-17H2,1-2H3,(H,28,30)/t20-/m0/s1

InChIKey

DANVVHYAJIQENC-FQEVSTJZSA-N

Compound name

(3S)-3-benzyl-9-methoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

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]+	459.17368	216.2
[M+Na]+	481.15562	223.8
[M-H]-	457.15912	225.2
[M+NH4]+	476.20022	225.4
[M+K]+	497.12956	220.6
[M+H-H2O]+	441.16366	207.7
[M+HCOO]-	503.16460	227.8
[M+CH3COO]-	517.18025	223.7
[M+Na-2H]-	479.14107	214.3
[M]+	458.16585	217.9
[M]-	458.16695	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17368

216.2

[M+Na]+

481.15562

223.8

[M-H]-

457.15912

225.2

[M+NH4]+

476.20022

225.4

[M+K]+

497.12956

220.6

[M+H-H2O]+

441.16366

207.7

[M+HCOO]-

503.16460

227.8

[M+CH3COO]-

517.18025

223.7

[M+Na-2H]-

479.14107

214.3

[M]+

458.16585

217.9

[M]-

458.16695

217.9

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

Chembl319147

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe