PubChemLite - Chembl576638 (C25H30IN3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)N4CCCCSC4=NC5=CC=C(C=C5)I)C

InChI

InChI=1S/C25H30IN3O2S/c1-16(2)25-12-10-24(3,11-13-25)19-20(25)22(31)29(21(19)30)28-14-4-5-15-32-23(28)27-18-8-6-17(26)7-9-18/h6-10,12,16,19-20H,4-5,11,13-15H2,1-3H3

InChIKey

GRZUUTZXRLUJAU-UHFFFAOYSA-N

Compound name

4-[2-(4-iodophenyl)imino-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]+	564.11763	196.8
[M+Na]+	586.09957	194.4
[M-H]-	562.10307	194.2
[M+NH4]+	581.14417	208.4
[M+K]+	602.07351	196.1
[M+H-H2O]+	546.10761	185.4
[M+HCOO]-	608.10855	195.5
[M+CH3COO]-	622.12420	199.3
[M+Na-2H]-	584.08502	189.1
[M]+	563.10980	193.4
[M]-	563.11090	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.11763

196.8

[M+Na]+

586.09957

194.4

[M-H]-

562.10307

194.2

[M+NH4]+

581.14417

208.4

[M+K]+

602.07351

196.1

[M+H-H2O]+

546.10761

185.4

[M+HCOO]-

608.10855

195.5

[M+CH3COO]-

622.12420

199.3

[M+Na-2H]-

584.08502

189.1

[M]+

563.10980

193.4

[M]-

563.11090

193.4

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

Chembl576638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe