CID 39345393

1455431-93-2

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O
InChI
InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1
InChIKey
BWIMUIWFDXMFLE-JLIMGVALSA-N
Compound name
(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

255.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.154336 161.6
[M+Na]+ 278.136278 166.4
[M-H]- 254.139784 162.9
[M+NH4]+ 273.180883 182.9
[M+K]+ 294.110218 165.3
[M+H-H2O]+ 238.144320 158.2
[M+HCOO]- 300.145261 178.6
[M+CH3COO]- 314.160911 194.8
[M+Na-2H]- 276.121726 162.1
[M]+ 255.14651142 161.4
[M]- 255.14760858 161.4
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.