PubChemLite - Sr9011 (C23H31ClN4O3S)

Structural Information

Molecular Formula

SMILES

CCCCCNC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-]

InChI

InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)

InChIKey

PPUYOYQTTWJTIU-UHFFFAOYSA-N

Compound name

3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]-N-pentylpyrrolidine-1-carboxamide

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]+	479.18782	219.6
[M+Na]+	501.16976	220.4
[M-H]-	477.17326	228.2
[M+NH4]+	496.21436	229.5
[M+K]+	517.14370	211.2
[M+H-H2O]+	461.17780	215.1
[M+HCOO]-	523.17874	232.7
[M+CH3COO]-	537.19439	233.1
[M+Na-2H]-	499.15521	215.5
[M]+	478.17999	221.9
[M]-	478.18109	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.18782

219.6

[M+Na]+

501.16976

220.4

[M-H]-

477.17326

228.2

[M+NH4]+

496.21436

229.5

[M+K]+

517.14370

211.2

[M+H-H2O]+

461.17780

215.1

[M+HCOO]-

523.17874

232.7

[M+CH3COO]-

537.19439

233.1

[M+Na-2H]-

499.15521

215.5

[M]+

478.17999

221.9

[M]-

478.18109

221.9

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

Sr9011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe