PubChemLite - (1s,3r,6s)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid (C29H24N2O4)

Structural Information

Molecular Formula

SMILES

C1[C@H](NC(=O)[C@]12C[C@@H]2C(=O)O)C3=CC=C(C=C3)OCC4=CC(=NC5=CC=CC=C54)C6=CC=CC=C6

InChI

InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1

InChIKey

BFZXMIUWGSTUAL-ZSOKXDGFSA-N

Compound name

(2S,3R,6S)-4-oxo-6-[4-[(2-phenylquinolin-4-yl)methoxy]phenyl]-5-azaspiro[2.4]heptane-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]+	465.18088	211.4
[M+Na]+	487.16282	219.2
[M-H]-	463.16632	221.6
[M+NH4]+	482.20742	215.0
[M+K]+	503.13676	211.5
[M+H-H2O]+	447.17086	201.2
[M+HCOO]-	509.17180	225.1
[M+CH3COO]-	523.18745	218.1
[M+Na-2H]-	485.14827	210.6
[M]+	464.17305	211.7
[M]-	464.17415	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.18088

211.4

[M+Na]+

487.16282

219.2

[M-H]-

463.16632

221.6

[M+NH4]+

482.20742

215.0

[M+K]+

503.13676

211.5

[M+H-H2O]+

447.17086

201.2

[M+HCOO]-

509.17180

225.1

[M+CH3COO]-

523.18745

218.1

[M+Na-2H]-

485.14827

210.6

[M]+

464.17305

211.7

[M]-

464.17415

211.7

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

(1s,3r,6s)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe