PubChemLite - 606953-12-2 (C25H26N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C(=CC=CN4C3=O)C)N(C2=N)C5CCCCC5

InChI

InChI=1S/C25H26N4O3S/c1-16-10-12-19(13-11-16)33(31,32)21-15-20-24(29(22(21)26)18-8-4-3-5-9-18)27-23-17(2)7-6-14-28(23)25(20)30/h6-7,10-15,18,26H,3-5,8-9H2,1-2H3

InChIKey

FVJXDTBNSYDNFS-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-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]+	463.17986	213.0
[M+Na]+	485.16180	222.5
[M-H]-	461.16530	220.3
[M+NH4]+	480.20640	219.1
[M+K]+	501.13574	214.0
[M+H-H2O]+	445.16984	201.3
[M+HCOO]-	507.17078	222.6
[M+CH3COO]-	521.18643	220.3
[M+Na-2H]-	483.14725	216.7
[M]+	462.17203	214.2
[M]-	462.17313	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.17986

213.0

[M+Na]+

485.16180

222.5

[M-H]-

461.16530

220.3

[M+NH4]+

480.20640

219.1

[M+K]+

501.13574

214.0

[M+H-H2O]+

445.16984

201.3

[M+HCOO]-

507.17078

222.6

[M+CH3COO]-

521.18643

220.3

[M+Na-2H]-

483.14725

216.7

[M]+

462.17203

214.2

[M]-

462.17313

214.2

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

606953-12-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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