PubChemLite - 63345-17-5 (C23H23N7O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C3C=CC(=CC3=N2)[N+](=O)[O-])NC4=CC=C(C=C4)NS(=O)(=O)CCCN=C(N)N

InChI

InChI=1S/C23H23N7O4S/c24-23(25)26-12-3-13-35(33,34)29-16-8-6-15(7-9-16)27-22-18-4-1-2-5-20(18)28-21-14-17(30(31)32)10-11-19(21)22/h1-2,4-11,14,29H,3,12-13H2,(H,27,28)(H4,24,25,26)

InChIKey

ZBXXIEYBGSMVKQ-UHFFFAOYSA-N

Compound name

2-[3-[[4-[(3-nitroacridin-9-yl)amino]phenyl]sulfamoyl]propyl]guanidine

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]+	494.16051	199.8
[M+Na]+	516.14245	202.4
[M-H]-	492.14595	206.0
[M+NH4]+	511.18705	204.6
[M+K]+	532.11639	192.8
[M+H-H2O]+	476.15049	193.2
[M+HCOO]-	538.15143	219.1
[M+CH3COO]-	552.16708	245.1
[M+Na-2H]-	514.12790	212.4
[M]+	493.15268	198.9
[M]-	493.15378	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.16051

199.8

[M+Na]+

516.14245

202.4

[M-H]-

492.14595

206.0

[M+NH4]+

511.18705

204.6

[M+K]+

532.11639

192.8

[M+H-H2O]+

476.15049

193.2

[M+HCOO]-

538.15143

219.1

[M+CH3COO]-

552.16708

245.1

[M+Na-2H]-

514.12790

212.4

[M]+

493.15268

198.9

[M]-

493.15378

198.9

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

63345-17-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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