PubChemLite - Thiourea, n-[(3as,4s,7s,7ar)-1,3,3a,4,7,7a-hexahydro-4-methyl-7-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-(4-methoxy)phenyl- (C22H27N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12CC[C@@](C=C1)([C@@H]3[C@H]2C(=O)N(C3=O)NC(=S)NC4=CC=C(C=C4)OC)C

InChI

InChI=1S/C22H27N3O3S/c1-13(2)22-11-9-21(3,10-12-22)16-17(22)19(27)25(18(16)26)24-20(29)23-14-5-7-15(28-4)8-6-14/h5-9,11,13,16-17H,10,12H2,1-4H3,(H2,23,24,29)/t16-,17+,21-,22+/m1/s1

InChIKey

UFPWBQUITVXGLB-XQTRSNPVSA-N

Compound name

1-(4-methoxyphenyl)-3-[(1S,2S,6R,7S)-1-methyl-3,5-dioxo-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]thiourea

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]+	414.18458	191.9
[M+Na]+	436.16652	195.8
[M-H]-	412.17002	191.8
[M+NH4]+	431.21112	211.1
[M+K]+	452.14046	192.1
[M+H-H2O]+	396.17456	185.7
[M+HCOO]-	458.17550	196.9
[M+CH3COO]-	472.19115	198.9
[M+Na-2H]-	434.15197	197.2
[M]+	413.17675	197.2
[M]-	413.17785	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.18458

191.9

[M+Na]+

436.16652

195.8

[M-H]-

412.17002

191.8

[M+NH4]+

431.21112

211.1

[M+K]+

452.14046

192.1

[M+H-H2O]+

396.17456

185.7

[M+HCOO]-

458.17550

196.9

[M+CH3COO]-

472.19115

198.9

[M+Na-2H]-

434.15197

197.2

[M]+

413.17675

197.2

[M]-

413.17785

197.2

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

Thiourea, n-[(3as,4s,7s,7ar)-1,3,3a,4,7,7a-hexahydro-4-methyl-7-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-(4-methoxy)phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe