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

16
Patents

254.12666 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13394 159.3
[M+Na]+ 277.11588 164.0
[M-H]- 253.11938 160.1
[M+NH4]+ 272.16048 175.5
[M+K]+ 293.08982 163.6
[M+H-H2O]+ 237.12392 152.8
[M+HCOO]- 299.12486 178.6
[M+CH3COO]- 313.14051 192.7
[M+Na-2H]- 275.10133 161.0
[M]+ 254.12611 160.5
[M]- 254.12721 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