CID 16724130

Thiourea, n-[(3ar,4r,7r,7as,8r)-1,3,3a,4,7,7a-hexahydro-5-methyl-8-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-cyclohexyl-

Structural Information

Molecular Formula
C21H31N3O2S
SMILES
CC1=C[C@H]2[C@H](C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)NC(=S)NC4CCCCC4)C(C)C
InChI
InChI=1S/C21H31N3O2S/c1-11(2)14-10-15-12(3)9-16(14)18-17(15)19(25)24(20(18)26)23-21(27)22-13-7-5-4-6-8-13/h9,11,13-18H,4-8,10H2,1-3H3,(H2,22,23,27)/t14-,15+,16+,17-,18+/m1/s1
InChIKey
MHQBHVBMAXTKPA-ICUGJSFKSA-N
Compound name
1-cyclohexyl-3-[(1R,2S,6R,7R,10R)-8-methyl-3,5-dioxo-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.21368 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.22096 188.4
[M+Na]+ 412.20290 188.7
[M-H]- 388.20640 187.3
[M+NH4]+ 407.24750 204.8
[M+K]+ 428.17684 184.8
[M+H-H2O]+ 372.21094 182.9
[M+HCOO]- 434.21188 189.4
[M+CH3COO]- 448.22753 193.9
[M+Na-2H]- 410.18835 187.6
[M]+ 389.21313 187.3
[M]- 389.21423 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.