PubChemLite - Olodanrigan (C32H29NO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(CN([C@@H](C2)C(=O)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5

InChI

InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1

InChIKey

GHBCIXGRCZIPNQ-MHZLTWQESA-N

Compound name

(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-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]+	508.21184	224.7
[M+Na]+	530.19378	239.9
[M+NH4]+	525.23838	230.7
[M+K]+	546.16772	231.3
[M-H]-	506.19728	232.1
[M+Na-2H]-	528.17923	234.0
[M]+	507.20401	229.0
[M]-	507.20511	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.21184

224.7

[M+Na]+

530.19378

239.9

[M+NH4]+

525.23838

230.7

[M+K]+

546.16772

231.3

[M-H]-

506.19728

232.1

[M+Na-2H]-

528.17923

234.0

[M]+

507.20401

229.0

[M]-

507.20511

229.0

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

Olodanrigan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe