PubChemLite - Oprea1_377632 (C23H25N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)S(=O)(=O)C5=CC=C(C=C5)NC(=O)OC

InChI

InChI=1S/C23H25N3O4S/c1-15-6-11-20-19(14-15)18-4-3-5-21-22(18)25(20)12-13-26(21)31(28,29)17-9-7-16(8-10-17)24-23(27)30-2/h6-11,14,21H,3-5,12-13H2,1-2H3,(H,24,27)

InChIKey

XZFDKRROENLXCF-UHFFFAOYSA-N

Compound name

methyl N-[4-[(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)sulfonyl]phenyl]carbamate

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]+	440.16388	202.7
[M+Na]+	462.14582	209.5
[M-H]-	438.14932	208.1
[M+NH4]+	457.19042	214.4
[M+K]+	478.11976	204.5
[M+H-H2O]+	422.15386	194.4
[M+HCOO]-	484.15480	211.6
[M+CH3COO]-	498.17045	210.5
[M+Na-2H]-	460.13127	205.9
[M]+	439.15605	206.7
[M]-	439.15715	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.16388

202.7

[M+Na]+

462.14582

209.5

[M-H]-

438.14932

208.1

[M+NH4]+

457.19042

214.4

[M+K]+

478.11976

204.5

[M+H-H2O]+

422.15386

194.4

[M+HCOO]-

484.15480

211.6

[M+CH3COO]-

498.17045

210.5

[M+Na-2H]-

460.13127

205.9

[M]+

439.15605

206.7

[M]-

439.15715

206.7

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

Oprea1_377632

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe