PubChemLite - 606949-06-8 (C24H25N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCN4CCOCC4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H25N5O4S/c1-17-6-5-9-29-22(17)26-23-19(24(29)30)16-20(34(31,32)18-7-3-2-4-8-18)21(25)28(23)11-10-27-12-14-33-15-13-27/h2-9,16,25H,10-15H2,1H3

InChIKey

IHDVIEZTVOQFDW-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-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]+	480.17000	215.9
[M+Na]+	502.15194	225.2
[M-H]-	478.15544	222.5
[M+NH4]+	497.19654	218.4
[M+K]+	518.12588	218.0
[M+H-H2O]+	462.15998	203.6
[M+HCOO]-	524.16092	224.0
[M+CH3COO]-	538.17657	222.5
[M+Na-2H]-	500.13739	221.2
[M]+	479.16217	218.5
[M]-	479.16327	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17000

215.9

[M+Na]+

502.15194

225.2

[M-H]-

478.15544

222.5

[M+NH4]+

497.19654

218.4

[M+K]+

518.12588

218.0

[M+H-H2O]+

462.15998

203.6

[M+HCOO]-

524.16092

224.0

[M+CH3COO]-

538.17657

222.5

[M+Na-2H]-

500.13739

221.2

[M]+

479.16217

218.5

[M]-

479.16327

218.5

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

606949-06-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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