CID 168210

Cycloglutamate

Structural Information

Molecular Formula
C8H13NO4
SMILES
C1C[C@H](C[C@](C1)(C(=O)O)N)C(=O)O
InChI
InChI=1S/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-,8-/m1/s1
InChIKey
FOJYRYZUTAPBAJ-SVGQVSJJSA-N
Compound name
(1R,3R)-1-aminocyclohexane-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

41
Patents

187.08446 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.09174 139.6
[M+Na]+ 210.07368 144.4
[M-H]- 186.07718 139.6
[M+NH4]+ 205.11828 158.9
[M+K]+ 226.04762 143.4
[M+H-H2O]+ 170.08172 135.3
[M+HCOO]- 232.08266 156.7
[M+CH3COO]- 246.09831 177.8
[M+Na-2H]- 208.05913 141.8
[M]+ 187.08391 133.2
[M]- 187.08501 133.2
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