CID 3079367

Carbamic acid, methylphenyl-, 3-(octahydro-1-methylcyclopenta(b)pyrrol-2-yl)propyl ester, monohydrochloride, (2-alpha,3a-beta,6a-beta)-

Structural Information

Molecular Formula
C19H28N2O2
SMILES
CN1[C@H]2CCC[C@H]2C[C@H]1CCCOC(=O)N(C)C3=CC=CC=C3
InChI
InChI=1S/C19H28N2O2/c1-20-17(14-15-8-6-12-18(15)20)11-7-13-23-19(22)21(2)16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,6-8,11-14H2,1-2H3/t15-,17+,18-/m0/s1
InChIKey
OBXQMSFOTCHZPC-JQHSSLGASA-N
Compound name
3-[(2R,3aS,6aS)-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]propyl N-methyl-N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.2151 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.222376 180.1
[M+Na]+ 339.204318 183.4
[M-H]- 315.207824 186.6
[M+NH4]+ 334.248923 197.8
[M+K]+ 355.178258 181.0
[M+H-H2O]+ 299.212360 171.9
[M+HCOO]- 361.213301 199.6
[M+CH3COO]- 375.228951 211.5
[M+Na-2H]- 337.189766 177.4
[M]+ 316.21455142 180.1
[M]- 316.21564858 180.1
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.