CID 97640916

1221278-29-0

Structural Information

Molecular Formula
C16H27NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2CCCCC2
InChI
InChI=1S/C16H27NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h11-13H,4-10H2,1-3H3,(H,18,19)/t12-,13+/m1/s1
InChIKey
UDCXRGMZEWXXTL-OLZOCXBDSA-N
Compound name
(3R,4R)-4-cyclohexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

297.194 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.20128 172.8
[M+Na]+ 320.18322 175.1
[M-H]- 296.18672 175.4
[M+NH4]+ 315.22782 187.5
[M+K]+ 336.15716 173.6
[M+H-H2O]+ 280.19126 166.4
[M+HCOO]- 342.19220 184.9
[M+CH3COO]- 356.20785 199.0
[M+Na-2H]- 318.16867 169.6
[M]+ 297.19345 168.1
[M]- 297.19455 168.1
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

patents stripe