CID 73961

Diethyl glutamate

Structural Information

Molecular Formula
C9H17NO4
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)N
InChI
InChI=1S/C9H17NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6,10H2,1-2H3/t7-/m0/s1
InChIKey
HERPVHLYIHBEFW-ZETCQYMHSA-N
Compound name
diethyl (2S)-2-aminopentanedioate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

146
References

2650
Patents

203.11575 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.12303 147.3
[M+Na]+ 226.10497 152.3
[M-H]- 202.10847 146.7
[M+NH4]+ 221.14957 165.7
[M+K]+ 242.07891 153.1
[M+H-H2O]+ 186.11301 141.5
[M+HCOO]- 248.11395 168.9
[M+CH3COO]- 262.12960 187.9
[M+Na-2H]- 224.09042 148.2
[M]+ 203.11520 150.1
[M]- 203.11630 150.1
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