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'-cyclohexyl- (C21H31N3O2S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12CC[C@@](C=C1)([C@@H]3[C@H]2C(=O)N(C3=O)NC(=S)NC4CCCCC4)C

InChI

InChI=1S/C21H31N3O2S/c1-13(2)21-11-9-20(3,10-12-21)15-16(21)18(26)24(17(15)25)23-19(27)22-14-7-5-4-6-8-14/h9,11,13-16H,4-8,10,12H2,1-3H3,(H2,22,23,27)/t15-,16+,20-,21+/m1/s1

InChIKey

FIKRMIMDAFMNNR-XTCWOQMQSA-N

Compound name

1-cyclohexyl-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]+	390.22096	185.8
[M+Na]+	412.20290	186.7
[M-H]-	388.20640	184.1
[M+NH4]+	407.24750	205.6
[M+K]+	428.17684	182.8
[M+H-H2O]+	372.21094	179.7
[M+HCOO]-	434.21188	186.7
[M+CH3COO]-	448.22753	191.5
[M+Na-2H]-	410.18835	188.9
[M]+	389.21313	184.8
[M]-	389.21423	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.22096

185.8

[M+Na]+

412.20290

186.7

[M-H]-

388.20640

184.1

[M+NH4]+

407.24750

205.6

[M+K]+

428.17684

182.8

[M+H-H2O]+

372.21094

179.7

[M+HCOO]-

434.21188

186.7

[M+CH3COO]-

448.22753

191.5

[M+Na-2H]-

410.18835

188.9

[M]+

389.21313

184.8

[M]-

389.21423

184.8

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'-cyclohexyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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