PubChemLite - 435273-75-9 (C31H34N2O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)OCC5=CC=CC=C5)O)CC

InChI

InChI=1S/C31H34N2O3/c1-3-21-14-23-16-25(17-24(23)15-22(21)4-2)32-18-28(34)26-10-12-29(31-27(26)11-13-30(35)33-31)36-19-20-8-6-5-7-9-20/h5-15,25,28,32,34H,3-4,16-19H2,1-2H3,(H,33,35)/t28-/m0/s1

InChIKey

OTINTMLHLKCOBW-NDEPHWFRSA-N

Compound name

5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

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]+	483.26424	220.2
[M+Na]+	505.24618	224.6
[M-H]-	481.24968	227.0
[M+NH4]+	500.29078	227.9
[M+K]+	521.22012	216.4
[M+H-H2O]+	465.25422	209.3
[M+HCOO]-	527.25516	234.6
[M+CH3COO]-	541.27081	226.3
[M+Na-2H]-	503.23163	218.2
[M]+	482.25641	220.3
[M]-	482.25751	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.26424

220.2

[M+Na]+

505.24618

224.6

[M-H]-

481.24968

227.0

[M+NH4]+

500.29078

227.9

[M+K]+

521.22012

216.4

[M+H-H2O]+

465.25422

209.3

[M+HCOO]-

527.25516

234.6

[M+CH3COO]-

541.27081

226.3

[M+Na-2H]-

503.23163

218.2

[M]+

482.25641

220.3

[M]-

482.25751

220.3

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

435273-75-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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