CID 9429712

397849-98-8

Structural Information

Molecular Formula
C21H31NO2
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]2CN2[C@H](C)C3=CC=CC=C3)C(C)C
InChI
InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19-,20-,22?/m1/s1
InChIKey
BLLGOPLLCDRJQD-NIPOPRQDSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

329.23547 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.24275 180.6
[M+Na]+ 352.22469 193.1
[M+NH4]+ 347.26929 188.5
[M+K]+ 368.19863 188.2
[M-H]- 328.22819 191.6
[M+Na-2H]- 350.21014 188.5
[M]+ 329.23492 186.5
[M]- 329.23602 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe