CID 11287942

1226812-50-5

Structural Information

Molecular Formula
C12H19NO4
SMILES
CC(C)(C)OC(=O)N[C@@H]1CC=CC[C@@H]1C(=O)O
InChI
InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1
InChIKey
FEPYBSDCOQXJAI-DTWKUNHWSA-N
Compound name
(1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.13141 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.13869 154.8
[M+Na]+ 264.12063 159.0
[M-H]- 240.12413 156.4
[M+NH4]+ 259.16523 171.3
[M+K]+ 280.09457 158.3
[M+H-H2O]+ 224.12867 149.2
[M+HCOO]- 286.12961 172.7
[M+CH3COO]- 300.14526 191.2
[M+Na-2H]- 262.10608 157.1
[M]+ 241.13086 153.1
[M]- 241.13196 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.