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

14
Patents

255.14706 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 161.6
[M+Na]+ 278.13628 166.4
[M-H]- 254.13978 162.9
[M+NH4]+ 273.18088 182.9
[M+K]+ 294.11022 165.3
[M+H-H2O]+ 238.14432 158.2
[M+HCOO]- 300.14526 178.6
[M+CH3COO]- 314.16091 194.8
[M+Na-2H]- 276.12173 162.1
[M]+ 255.14651 161.4
[M]- 255.14761 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.