PubChemLite - Chembl578983 (C25H30ClN3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30ClN3O2S/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

UQBIIFRBSKXGKM-UHFFFAOYSA-N

Compound name

4-[2-(4-chlorophenyl)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]+	472.18198	211.7
[M+Na]+	494.16392	217.1
[M-H]-	470.16742	215.8
[M+NH4]+	489.20852	228.2
[M+K]+	510.13786	212.6
[M+H-H2O]+	454.17196	203.2
[M+HCOO]-	516.17290	210.0
[M+CH3COO]-	530.18855	217.4
[M+Na-2H]-	492.14937	212.3
[M]+	471.17415	212.5
[M]-	471.17525	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.18198

211.7

[M+Na]+

494.16392

217.1

[M-H]-

470.16742

215.8

[M+NH4]+

489.20852

228.2

[M+K]+

510.13786

212.6

[M+H-H2O]+

454.17196

203.2

[M+HCOO]-

516.17290

210.0

[M+CH3COO]-

530.18855

217.4

[M+Na-2H]-

492.14937

212.3

[M]+

471.17415

212.5

[M]-

471.17525

212.5

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

Chembl578983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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