CID 2755995

222530-34-9

Structural Information

Molecular Formula
C12H21NO4
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)O
InChI
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1
InChIKey
JSGHMGKJNZTKGF-DTWKUNHWSA-N
Compound name
(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

687
Patents

243.14706 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.15434 156.2
[M+Na]+ 266.13628 159.4
[M-H]- 242.13978 157.5
[M+NH4]+ 261.18088 172.5
[M+K]+ 282.11022 159.0
[M+H-H2O]+ 226.14432 150.7
[M+HCOO]- 288.14526 172.7
[M+CH3COO]- 302.16091 191.7
[M+Na-2H]- 264.12173 157.7
[M]+ 243.14651 153.1
[M]- 243.14761 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe