PubChemLite - Leo 134310 (C34H40N2O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H](C1=CC=C(C=C1)C2CC2)OC3=CC=C(C=C3)C(=O)O[C@H]4CCCN(C4)C(=O)[C@@H]5CC(=O)OC5)NC(=O)[C@H]6CCCO6

InChI

InChI=1S/C34H40N2O8/c1-21(35-32(38)29-5-3-17-41-29)31(24-10-8-23(9-11-24)22-6-7-22)43-27-14-12-25(13-15-27)34(40)44-28-4-2-16-36(19-28)33(39)26-18-30(37)42-20-26/h8-15,21-22,26,28-29,31H,2-7,16-20H2,1H3,(H,35,38)/t21-,26+,28-,29+,31-/m0/s1

InChIKey

NADMBBGHEQYUMJ-WDXNIXBWSA-N

Compound name

[(3S)-1-[(3R)-5-oxooxolane-3-carbonyl]piperidin-3-yl] 4-[(1R,2S)-1-(4-cyclopropylphenyl)-2-[[(2R)-oxolane-2-carbonyl]amino]propoxy]benzoate

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]+	605.28572	225.2
[M+Na]+	627.26766	222.4
[M-H]-	603.27116	241.0
[M+NH4]+	622.31226	220.3
[M+K]+	643.24160	222.9
[M+H-H2O]+	587.27570	217.8
[M+HCOO]-	649.27664	233.8
[M+CH3COO]-	663.29229	259.7
[M+Na-2H]-	625.25311	215.1
[M]+	604.27789	224.7
[M]-	604.27899	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.28572

225.2

[M+Na]+

627.26766

222.4

[M-H]-

603.27116

241.0

[M+NH4]+

622.31226

220.3

[M+K]+

643.24160

222.9

[M+H-H2O]+

587.27570

217.8

[M+HCOO]-

649.27664

233.8

[M+CH3COO]-

663.29229

259.7

[M+Na-2H]-

625.25311

215.1

[M]+

604.27789

224.7

[M]-

604.27899

224.7

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

Leo 134310

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe