CID 6917815

Pentopril

Structural Information

Molecular Formula
C18H23NO5
SMILES
CCOC(=O)[C@H](C)C[C@@H](C)C(=O)N1[C@@H](CC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)/t11-,12-,15+/m1/s1
InChIKey
NVXFXLSOGLFXKQ-JMSVASOKSA-N
Compound name
(2S)-1-[(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

6726
Patents

333.15762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.164896 179.3
[M+Na]+ 356.146838 183.5
[M-H]- 332.150344 180.4
[M+NH4]+ 351.191443 193.4
[M+K]+ 372.120778 181.9
[M+H-H2O]+ 316.154880 172.7
[M+HCOO]- 378.155821 193.7
[M+CH3COO]- 392.171471 209.5
[M+Na-2H]- 354.132286 175.2
[M]+ 333.15707142 181.7
[M]- 333.15816858 181.7
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