CID 155970261

Rac-(1r,3r)-3-(4-{[(tert-butoxy)carbonyl]amino}phenyl)cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)[C@@H]2CC[C@H](C2)C(=O)O
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-14-8-6-11(7-9-14)12-4-5-13(10-12)15(19)20/h6-9,12-13H,4-5,10H2,1-3H3,(H,18,21)(H,19,20)/t12-,13-/m1/s1
InChIKey
OXFUMOGKRKDCLM-CHWSQXEVSA-N
Compound name
(1R,3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.16272 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.17000 172.4
[M+Na]+ 328.15194 176.3
[M-H]- 304.15544 177.4
[M+NH4]+ 323.19654 188.0
[M+K]+ 344.12588 174.2
[M+H-H2O]+ 288.15998 166.1
[M+HCOO]- 350.16092 190.9
[M+CH3COO]- 364.17657 203.2
[M+Na-2H]- 326.13739 172.0
[M]+ 305.16217 171.1
[M]- 305.16327 171.1
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.