CID 5311447

Spirapril

Structural Information

Molecular Formula
C22H30N2O5S2
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3
InChI
InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1
InChIKey
HRWCVUIFMSZDJS-SZMVWBNQSA-N
Compound name
(8S)-7-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

137
References

13577
Patents

466.1596 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.16688 203.1
[M+Na]+ 489.14882 205.4
[M+NH4]+ 484.19342 208.6
[M+K]+ 505.12276 201.4
[M-H]- 465.15232 203.1
[M+Na-2H]- 487.13427 205.2
[M]+ 466.15905 203.7
[M]- 466.16015 203.7
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