CID 123879447

2-{[(tert-butoxy)carbonyl]amino}-3-(1h-pyrrol-1-yl)propanoic acid

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CC(C)(C)OC(=O)NC(CN1C=CC=C1)C(=O)O
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)13-9(10(15)16)8-14-6-4-5-7-14/h4-7,9H,8H2,1-3H3,(H,13,17)(H,15,16)
InChIKey
QAWRHTGRFMGKGW-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrol-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

254.12666 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.133936 159.3
[M+Na]+ 277.115878 164.0
[M-H]- 253.119384 160.1
[M+NH4]+ 272.160483 175.5
[M+K]+ 293.089818 163.6
[M+H-H2O]+ 237.123920 152.8
[M+HCOO]- 299.124861 178.6
[M+CH3COO]- 313.140511 192.7
[M+Na-2H]- 275.101326 161.0
[M]+ 254.12611142 160.5
[M]- 254.12720858 160.5
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