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
1
Annotation Hits

21
References

6701
Patents

333.15762 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.16490 179.3
[M+Na]+ 356.14684 183.5
[M-H]- 332.15034 180.4
[M+NH4]+ 351.19144 193.4
[M+K]+ 372.12078 181.9
[M+H-H2O]+ 316.15488 172.7
[M+HCOO]- 378.15582 193.7
[M+CH3COO]- 392.17147 209.5
[M+Na-2H]- 354.13229 175.2
[M]+ 333.15707 181.7
[M]- 333.15817 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.