PubChemLite - Chembl565576 (C25H30IN3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC2C(CC1C3C2C(=O)N(C3=O)N4CCCCSC4=NC5=CC=C(C=C5)I)C(C)C

InChI

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

InChIKey

FYWJODYYFQGXKD-UHFFFAOYSA-N

Compound name

4-[2-(4-iodophenyl)imino-1,3-thiazepan-3-yl]-8-methyl-10-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	199.2
[M+Na]+	586.09957	196.0
[M-H]-	562.10307	197.1
[M+NH4]+	581.14417	207.9
[M+K]+	602.07351	198.9
[M+H-H2O]+	546.10761	189.4
[M+HCOO]-	608.10855	198.0
[M+CH3COO]-	622.12420	201.6
[M+Na-2H]-	584.08502	188.2
[M]+	563.10980	195.9
[M]-	563.11090	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.11763

199.2

[M+Na]+

586.09957

196.0

[M-H]-

562.10307

197.1

[M+NH4]+

581.14417

207.9

[M+K]+

602.07351

198.9

[M+H-H2O]+

546.10761

189.4

[M+HCOO]-

608.10855

198.0

[M+CH3COO]-

622.12420

201.6

[M+Na-2H]-

584.08502

188.2

[M]+

563.10980

195.9

[M]-

563.11090

195.9

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

Chembl565576

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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