CID 75480724

1638643-15-8

Structural Information

Molecular Formula
C21H31N3O4
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC(C[C@@H](C1)C2N)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H31N3O4/c1-21(2,3)28-20(26)24-11-15-9-17(10-16(12-24)18(15)22)23-19(25)27-13-14-7-5-4-6-8-14/h4-8,15-18H,9-13,22H2,1-3H3,(H,23,25)/t15-,16+,17?,18?
InChIKey
SGHUIAHMXYQPIE-OQSMONGASA-N
Compound name
tert-butyl (1R,5S)-9-amino-7-(phenylmethoxycarbonylamino)-3-azabicyclo[3.3.1]nonane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.23145 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.23873 194.4
[M+Na]+ 412.22067 195.6
[M-H]- 388.22417 196.7
[M+NH4]+ 407.26527 204.9
[M+K]+ 428.19461 193.4
[M+H-H2O]+ 372.22871 185.8
[M+HCOO]- 434.22965 206.3
[M+CH3COO]- 448.24530 225.4
[M+Na-2H]- 410.20612 195.3
[M]+ 389.23090 191.1
[M]- 389.23200 191.1
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

No patent data available for this compound.