CID 18603770

H-glu(anilide)-oh

Structural Information

Molecular Formula
C11H14N2O3
SMILES
C1=CC=C(C=C1)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C11H14N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKey
VMNRUJGOLBSEPK-VIFPVBQESA-N
Compound name
(2S)-2-amino-5-anilino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

117
Patents

222.10045 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.107726 150.1
[M+Na]+ 245.089668 154.1
[M-H]- 221.093174 151.4
[M+NH4]+ 240.134273 166.2
[M+K]+ 261.063608 152.4
[M+H-H2O]+ 205.097710 143.2
[M+HCOO]- 267.098651 172.0
[M+CH3COO]- 281.114301 190.6
[M+Na-2H]- 243.075116 152.5
[M]+ 222.09990142 147.1
[M]- 222.10099858 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe