PubChemLite - Inx-315 (C19H21N7O3S)

Structural Information

Molecular Formula

SMILES

C1CCC2(CC1)C(=O)NNC3=CC4=CN=C(N=C4N23)NC5=CC=C(C=C5)S(=O)(=O)N

InChI

InChI=1S/C19H21N7O3S/c20-30(28,29)14-6-4-13(5-7-14)22-18-21-11-12-10-15-24-25-17(27)19(8-2-1-3-9-19)26(15)16(12)23-18/h4-7,10-11,24H,1-3,8-9H2,(H,25,27)(H2,20,28,29)(H,21,22,23)

InChIKey

KGJVKYSVVOQPDL-UHFFFAOYSA-N

Compound name

4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide

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]+	428.14995	193.7
[M+Na]+	450.13189	201.7
[M-H]-	426.13539	194.8
[M+NH4]+	445.17649	200.9
[M+K]+	466.10583	193.6
[M+H-H2O]+	410.13993	184.7
[M+HCOO]-	472.14087	199.0
[M+CH3COO]-	486.15652	199.8
[M+Na-2H]-	448.11734	200.1
[M]+	427.14212	189.0
[M]-	427.14322	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.14995

193.7

[M+Na]+

450.13189

201.7

[M-H]-

426.13539

194.8

[M+NH4]+

445.17649

200.9

[M+K]+

466.10583

193.6

[M+H-H2O]+

410.13993

184.7

[M+HCOO]-

472.14087

199.0

[M+CH3COO]-

486.15652

199.8

[M+Na-2H]-

448.11734

200.1

[M]+

427.14212

189.0

[M]-

427.14322

189.0

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

Inx-315

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe