PubChemLite - 606951-19-3 (C26H22N4O3S)

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)CC5=CC=CC=C5

InChI

InChI=1S/C26H22N4O3S/c1-17-10-12-20(13-11-17)34(32,33)22-15-21-25(28-24-18(2)7-6-14-29(24)26(21)31)30(23(22)27)16-19-8-4-3-5-9-19/h3-15,27H,16H2,1-2H3

InChIKey

PNFGJAUYHKQASJ-UHFFFAOYSA-N

Compound name

7-benzyl-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]+	471.14855	217.2
[M+Na]+	493.13049	229.2
[M-H]-	469.13399	225.7
[M+NH4]+	488.17509	223.2
[M+K]+	509.10443	219.9
[M+H-H2O]+	453.13853	205.2
[M+HCOO]-	515.13947	230.4
[M+CH3COO]-	529.15512	225.4
[M+Na-2H]-	491.11594	223.0
[M]+	470.14072	222.5
[M]-	470.14182	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14855

217.2

[M+Na]+

493.13049

229.2

[M-H]-

469.13399

225.7

[M+NH4]+

488.17509

223.2

[M+K]+

509.10443

219.9

[M+H-H2O]+

453.13853

205.2

[M+HCOO]-

515.13947

230.4

[M+CH3COO]-

529.15512

225.4

[M+Na-2H]-

491.11594

223.0

[M]+

470.14072

222.5

[M]-

470.14182

222.5

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

606951-19-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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