PubChemLite - Moexipril (C27H34N2O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC(=C(C=C3C[C@H]2C(=O)O)OC)OC

InChI

InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1

InChIKey

UWWDHYUMIORJTA-HSQYWUDLSA-N

Compound name

(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	499.24388	218.6
[M+Na]+	521.22582	219.0
[M-H]-	497.22932	221.6
[M+NH4]+	516.27042	223.0
[M+K]+	537.19976	217.8
[M+H-H2O]+	481.23386	208.4
[M+HCOO]-	543.23480	230.2
[M+CH3COO]-	557.25045	245.1
[M+Na-2H]-	519.21127	213.9
[M]+	498.23605	222.2
[M]-	498.23715	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24388

218.6

[M+Na]+

521.22582

219.0

[M-H]-

497.22932

221.6

[M+NH4]+

516.27042

223.0

[M+K]+

537.19976

217.8

[M+H-H2O]+

481.23386

208.4

[M+HCOO]-

543.23480

230.2

[M+CH3COO]-

557.25045

245.1

[M+Na-2H]-

519.21127

213.9

[M]+

498.23605

222.2

[M]-

498.23715

222.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Moexipril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe