CID 9857256

Talaglumetad

Structural Information

Molecular Formula
C11H16N2O5
SMILES
C[C@@H](C(=O)N[C@]1(CC[C@@H]2[C@H]1[C@H]2C(=O)O)C(=O)O)N
InChI
InChI=1S/C11H16N2O5/c1-4(12)8(14)13-11(10(17)18)3-2-5-6(7(5)11)9(15)16/h4-7H,2-3,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t4-,5-,6-,7-,11-/m0/s1
InChIKey
UPSXYNJDCKOCFD-QIMCWZKGSA-N
Compound name
(1S,2S,5R,6S)-2-[[(2S)-2-aminopropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

175
Patents

256.10593 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11321 150.5
[M+Na]+ 279.09515 157.4
[M-H]- 255.09865 152.6
[M+NH4]+ 274.13975 164.9
[M+K]+ 295.06909 154.4
[M+H-H2O]+ 239.10319 147.6
[M+HCOO]- 301.10413 167.4
[M+CH3COO]- 315.11978 198.6
[M+Na-2H]- 277.08060 150.7
[M]+ 256.10538 151.0
[M]- 256.10648 151.0
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