PubChemLite - Usnoflast (C21H29N3O3S)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CCCN1C)/C=C/S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4

InChI

InChI=1S/C21H29N3O3S/c1-21(10-5-12-24(21)2)11-13-28(26,27)23-20(25)22-19-17-8-3-6-15(17)14-16-7-4-9-18(16)19/h11,13-14H,3-10,12H2,1-2H3,(H2,22,23,25)/b13-11+/t21-/m1/s1

InChIKey

HAMGPBKPACGWND-ZOXUKVPXSA-N

Compound name

1-[(E)-2-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

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]+	404.20024	197.6
[M+Na]+	426.18218	202.7
[M-H]-	402.18568	204.3
[M+NH4]+	421.22678	216.5
[M+K]+	442.15612	198.3
[M+H-H2O]+	386.19022	193.3
[M+HCOO]-	448.19116	210.5
[M+CH3COO]-	462.20681	221.5
[M+Na-2H]-	424.16763	196.2
[M]+	403.19241	197.8
[M]-	403.19351	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.20024

197.6

[M+Na]+

426.18218

202.7

[M-H]-

402.18568

204.3

[M+NH4]+

421.22678

216.5

[M+K]+

442.15612

198.3

[M+H-H2O]+

386.19022

193.3

[M+HCOO]-

448.19116

210.5

[M+CH3COO]-

462.20681

221.5

[M+Na-2H]-

424.16763

196.2

[M]+

403.19241

197.8

[M]-

403.19351

197.8

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

Usnoflast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe