PubChemLite - Schembl2617528 (C26H28N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4

InChI

InChI=1S/C26H28N2O6/c1-26(2,3)34-25(31)28-15-18(13-22(28)24(29)30)33-23-14-20(16-8-6-5-7-9-16)27-21-12-17(32-4)10-11-19(21)23/h5-12,14,18,22H,13,15H2,1-4H3,(H,29,30)/t18-,22+/m1/s1

InChIKey

RFYVHXAMNWNFNV-GCJKJVERSA-N

Compound name

(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-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]+	465.20201	212.1
[M+Na]+	487.18395	216.9
[M-H]-	463.18745	218.8
[M+NH4]+	482.22855	219.2
[M+K]+	503.15789	213.8
[M+H-H2O]+	447.19199	202.2
[M+HCOO]-	509.19293	224.7
[M+CH3COO]-	523.20858	232.3
[M+Na-2H]-	485.16940	210.3
[M]+	464.19418	215.5
[M]-	464.19528	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.20201

212.1

[M+Na]+

487.18395

216.9

[M-H]-

463.18745

218.8

[M+NH4]+

482.22855

219.2

[M+K]+

503.15789

213.8

[M+H-H2O]+

447.19199

202.2

[M+HCOO]-

509.19293

224.7

[M+CH3COO]-

523.20858

232.3

[M+Na-2H]-

485.16940

210.3

[M]+

464.19418

215.5

[M]-

464.19528

215.5

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

Schembl2617528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe