CID 16724379

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'-(4-methoxy)phenyl-

Structural Information

Molecular Formula
C22H27N3O3S
SMILES
CC1=C[C@H]2[C@H](C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)NC(=S)NC4=CC=C(C=C4)OC)C(C)C
InChI
InChI=1S/C22H27N3O3S/c1-11(2)15-10-16-12(3)9-17(15)19-18(16)20(26)25(21(19)27)24-22(29)23-13-5-7-14(28-4)8-6-13/h5-9,11,15-19H,10H2,1-4H3,(H2,23,24,29)/t15-,16+,17+,18-,19+/m1/s1
InChIKey
UKAPRQYMEFOXPC-SPOLIRPYSA-N
Compound name
1-(4-methoxyphenyl)-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

413.1773 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18458 195.5
[M+Na]+ 436.16652 198.6
[M-H]- 412.17002 195.9
[M+NH4]+ 431.21112 211.2
[M+K]+ 452.14046 195.0
[M+H-H2O]+ 396.17456 189.7
[M+HCOO]- 458.17550 200.4
[M+CH3COO]- 472.19115 202.1
[M+Na-2H]- 434.15197 196.6
[M]+ 413.17675 200.6
[M]- 413.17785 200.6
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.