CID 145869427

2343963-98-2

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC12CC(C1)C2)C(=O)O
InChI
InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-9(10(15)16)7-13-4-8(5-13)6-13/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16)/t8?,9-,13?/m0/s1
InChIKey
ZRWHHHKRQKVBSE-JVVWGOMOSA-N
Compound name
(2S)-3-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

255.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 187.1
[M+Na]+ 278.13628 185.7
[M-H]- 254.13978 187.5
[M+NH4]+ 273.18088 187.4
[M+K]+ 294.11022 193.3
[M+H-H2O]+ 238.14432 171.0
[M+HCOO]- 300.14526 194.7
[M+CH3COO]- 314.16091 220.0
[M+Na-2H]- 276.12173 187.5
[M]+ 255.14651 211.1
[M]- 255.14761 211.1
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