PubChemLite - 753498-24-7 (C38H38N2O4)

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)OC(=O)C6=CC=CC=C6)CC

InChI

InChI=1S/C38H38N2O4/c1-3-26-19-29-21-31(22-30(29)20-27(26)4-2)39-23-35(44-38(42)28-13-9-6-10-14-28)32-15-17-34(37-33(32)16-18-36(41)40-37)43-24-25-11-7-5-8-12-25/h5-20,31,35,39H,3-4,21-24H2,1-2H3,(H,40,41)/t35-/m0/s1

InChIKey

SRPUDSTYMYHTLE-DHUJRADRSA-N

Compound name

[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl] 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]+	587.29042	245.8
[M+Na]+	609.27236	247.6
[M-H]-	585.27586	255.9
[M+NH4]+	604.31696	248.5
[M+K]+	625.24630	240.1
[M+H-H2O]+	569.28040	232.3
[M+HCOO]-	631.28134	259.1
[M+CH3COO]-	645.29699	249.6
[M+Na-2H]-	607.25781	241.7
[M]+	586.28259	246.5
[M]-	586.28369	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.29042

245.8

[M+Na]+

609.27236

247.6

[M-H]-

585.27586

255.9

[M+NH4]+

604.31696

248.5

[M+K]+

625.24630

240.1

[M+H-H2O]+

569.28040

232.3

[M+HCOO]-

631.28134

259.1

[M+CH3COO]-

645.29699

249.6

[M+Na-2H]-

607.25781

241.7

[M]+

586.28259

246.5

[M]-

586.28369

246.5

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

753498-24-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe