PubChemLite - Chembl140074 (C28H29NO4)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)C5=CC=CC=C5)O

InChI

InChI=1S/C28H29NO4/c30-26-22-13-6-1-2-7-14-23(22)33-28(32)25(26)24(18-15-16-18)20-11-8-12-21(17-20)29-27(31)19-9-4-3-5-10-19/h3-5,8-12,17-18,24,30H,1-2,6-7,13-16H2,(H,29,31)

InChIKey

RNJYBUFQCURPCZ-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide

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]+	444.21694	167.7
[M+Na]+	466.19888	171.3
[M-H]-	442.20238	173.0
[M+NH4]+	461.24348	169.1
[M+K]+	482.17282	170.4
[M+H-H2O]+	426.20692	162.7
[M+HCOO]-	488.20786	174.8
[M+CH3COO]-	502.22351	170.8
[M+Na-2H]-	464.18433	166.7
[M]+	443.20911	167.5
[M]-	443.21021	167.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.21694

167.7

[M+Na]+

466.19888

171.3

[M-H]-

442.20238

173.0

[M+NH4]+

461.24348

169.1

[M+K]+

482.17282

170.4

[M+H-H2O]+

426.20692

162.7

[M+HCOO]-

488.20786

174.8

[M+CH3COO]-

502.22351

170.8

[M+Na-2H]-

464.18433

166.7

[M]+

443.20911

167.5

[M]-

443.21021

167.5

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

Chembl140074

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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