PubChemLite - Chembl139070 (C30H31NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H31NO4/c32-26(18-15-20-9-4-3-5-10-20)31-23-12-8-11-22(19-23)27(21-16-17-21)28-29(33)24-13-6-1-2-7-14-25(24)35-30(28)34/h3-5,8-12,15,18-19,21,27,33H,1-2,6-7,13-14,16-17H2,(H,31,32)/b18-15+

InChIKey

RNGNIEWRARWWAE-OBGWFSINSA-N

Compound name

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

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]+	470.23258	171.6
[M+Na]+	492.21452	175.0
[M-H]-	468.21802	176.8
[M+NH4]+	487.25912	172.6
[M+K]+	508.18846	173.7
[M+H-H2O]+	452.22256	166.5
[M+HCOO]-	514.22350	178.5
[M+CH3COO]-	528.23915	174.3
[M+Na-2H]-	490.19997	170.2
[M]+	469.22475	171.3
[M]-	469.22585	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.23258

171.6

[M+Na]+

492.21452

175.0

[M-H]-

468.21802

176.8

[M+NH4]+

487.25912

172.6

[M+K]+

508.18846

173.7

[M+H-H2O]+

452.22256

166.5

[M+HCOO]-

514.22350

178.5

[M+CH3COO]-

528.23915

174.3

[M+Na-2H]-

490.19997

170.2

[M]+

469.22475

171.3

[M]-

469.22585

171.3

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

Chembl139070

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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