PubChemLite - Schembl30037410 (C29H28N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC4=C(CC(N(C4)CC5=CC=CC=C5)C(=O)O)C=C3

InChI

InChI=1S/C29H28N2O4/c1-20-26(30-28(35-20)22-10-6-3-7-11-22)14-15-34-25-13-12-23-17-27(29(32)33)31(19-24(23)16-25)18-21-8-4-2-5-9-21/h2-13,16,27H,14-15,17-19H2,1H3,(H,32,33)

InChIKey

KJGKZLYGWWKIAK-UHFFFAOYSA-N

Compound name

2-benzyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-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]+	469.21218	216.0
[M+Na]+	491.19412	220.8
[M-H]-	467.19762	225.6
[M+NH4]+	486.23872	220.8
[M+K]+	507.16806	215.2
[M+H-H2O]+	451.20216	203.6
[M+HCOO]-	513.20310	229.6
[M+CH3COO]-	527.21875	222.8
[M+Na-2H]-	489.17957	213.9
[M]+	468.20435	217.0
[M]-	468.20545	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.21218

216.0

[M+Na]+

491.19412

220.8

[M-H]-

467.19762

225.6

[M+NH4]+

486.23872

220.8

[M+K]+

507.16806

215.2

[M+H-H2O]+

451.20216

203.6

[M+HCOO]-

513.20310

229.6

[M+CH3COO]-

527.21875

222.8

[M+Na-2H]-

489.17957

213.9

[M]+

468.20435

217.0

[M]-

468.20545

217.0

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

Schembl30037410

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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