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

11
Patents

255.14706 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.154336 187.1
[M+Na]+ 278.136278 185.7
[M-H]- 254.139784 187.5
[M+NH4]+ 273.180883 187.4
[M+K]+ 294.110218 193.3
[M+H-H2O]+ 238.144320 171.0
[M+HCOO]- 300.145261 194.7
[M+CH3COO]- 314.160911 220.0
[M+Na-2H]- 276.121726 187.5
[M]+ 255.14651142 211.1
[M]- 255.14760858 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