CID 5464097

Trandolaprilat

Structural Information

Molecular Formula
C22H30N2O5
SMILES
C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1
InChIKey
AHYHTSYNOHNUSH-HXFGRODQSA-N
Compound name
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

1188
Patents

402.21548 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.22276 195.4
[M+Na]+ 425.20470 199.7
[M+NH4]+ 420.24930 198.9
[M+K]+ 441.17864 199.3
[M-H]- 401.20820 194.7
[M+Na-2H]- 423.19015 194.6
[M]+ 402.21493 194.9
[M]- 402.21603 194.9
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