CID 65987

Spiroglumide

Structural Information

Molecular Formula
C21H26Cl2N2O4
SMILES
C1CCC2(C1)CCN(CC2)C(=O)[C@@H](CCC(=O)O)NC(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C21H26Cl2N2O4/c22-15-11-14(12-16(23)13-15)19(28)24-17(3-4-18(26)27)20(29)25-9-7-21(8-10-25)5-1-2-6-21/h11-13,17H,1-10H2,(H,24,28)(H,26,27)/t17-/m1/s1
InChIKey
FJCZHMXAGBYXHJ-QGZVFWFLSA-N
Compound name
(4R)-5-(8-azaspiro[4.5]decan-8-yl)-4-[(3,5-dichlorobenzoyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

112
Patents

440.12695 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13423 200.4
[M+Na]+ 463.11617 202.9
[M-H]- 439.11967 204.5
[M+NH4]+ 458.16077 212.1
[M+K]+ 479.09011 197.2
[M+H-H2O]+ 423.12421 194.0
[M+HCOO]- 485.12515 203.8
[M+CH3COO]- 499.14080 223.6
[M+Na-2H]- 461.10162 195.3
[M]+ 440.12640 197.9
[M]- 440.12750 197.9
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