PubChemLite - Moexiprilat (C25H30N2O7)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N1CC2=CC(=C(C=C2C[C@H]1C(=O)O)OC)OC)N[C@@H](CCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m0/s1

InChIKey

CMPAGYDKASJORH-YSSFQJQWSA-N

Compound name

(3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]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]+	471.21258	209.3
[M+Na]+	493.19452	216.6
[M+NH4]+	488.23912	211.5
[M+K]+	509.16846	214.3
[M-H]-	469.19802	209.1
[M+Na-2H]-	491.17997	210.1
[M]+	470.20475	209.6
[M]-	470.20585	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.21258

209.3

[M+Na]+

493.19452

216.6

[M+NH4]+

488.23912

211.5

[M+K]+

509.16846

214.3

[M-H]-

469.19802

209.1

[M+Na-2H]-

491.17997

210.1

[M]+

470.20475

209.6

[M]-

470.20585

209.6

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

Moexiprilat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe