PubChemLite - Chembl585704 (C26H33N3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)N4CCCCSC4=NCC5=CC=CC=C5)C

InChI

InChI=1S/C26H33N3O2S/c1-18(2)26-13-11-25(3,12-14-26)20-21(26)23(31)29(22(20)30)28-15-7-8-16-32-24(28)27-17-19-9-5-4-6-10-19/h4-6,9-11,13,18,20-21H,7-8,12,14-17H2,1-3H3

InChIKey

LLWQKVNCVOMJFF-UHFFFAOYSA-N

Compound name

4-(2-benzylimino-1,3-thiazepan-3-yl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-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]+	452.23662	209.4
[M+Na]+	474.21856	212.2
[M-H]-	450.22206	213.1
[M+NH4]+	469.26316	225.3
[M+K]+	490.19250	208.2
[M+H-H2O]+	434.22660	200.3
[M+HCOO]-	496.22754	211.2
[M+CH3COO]-	510.24319	214.5
[M+Na-2H]-	472.20401	210.2
[M]+	451.22879	208.0
[M]-	451.22989	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.23662

209.4

[M+Na]+

474.21856

212.2

[M-H]-

450.22206

213.1

[M+NH4]+

469.26316

225.3

[M+K]+

490.19250

208.2

[M+H-H2O]+

434.22660

200.3

[M+HCOO]-

496.22754

211.2

[M+CH3COO]-

510.24319

214.5

[M+Na-2H]-

472.20401

210.2

[M]+

451.22879

208.0

[M]-

451.22989

208.0

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

Chembl585704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe