CID 9929984

176797-26-5

Structural Information

Molecular Formula
C22H28N2O2S
SMILES
C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H]3C[C@H]3C4=CC=CC=C4)C(=O)N5CCSC5
InChI
InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1
InChIKey
NXSXRIHXEQSYEZ-KNJMJIDISA-N
Compound name
[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

39
Patents

384.18716 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.19444 191.6
[M+Na]+ 407.17638 202.2
[M+NH4]+ 402.22098 200.4
[M+K]+ 423.15032 198.3
[M-H]- 383.17988 203.4
[M+Na-2H]- 405.16183 197.9
[M]+ 384.18661 197.8
[M]- 384.18771 197.8
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

patents stripe