PubChemLite - Chembl436210 (C28H30N2O4)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)NC5=CC=CC=C5)O

InChI

InChI=1S/C28H30N2O4/c31-26-22-13-6-1-2-7-14-23(22)34-27(32)25(26)24(18-15-16-18)19-9-8-12-21(17-19)30-28(33)29-20-10-4-3-5-11-20/h3-5,8-12,17-18,24,31H,1-2,6-7,13-16H2,(H2,29,30,33)

InChIKey

YEOPDGJBHVNBRT-UHFFFAOYSA-N

Compound name

1-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-phenylurea

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]+	459.22783	168.0
[M+Na]+	481.20977	171.4
[M-H]-	457.21327	173.4
[M+NH4]+	476.25437	169.2
[M+K]+	497.18371	170.5
[M+H-H2O]+	441.21781	163.1
[M+HCOO]-	503.21875	175.7
[M+CH3COO]-	517.23440	171.0
[M+Na-2H]-	479.19522	167.5
[M]+	458.22000	167.7
[M]-	458.22110	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.22783

168.0

[M+Na]+

481.20977

171.4

[M-H]-

457.21327

173.4

[M+NH4]+

476.25437

169.2

[M+K]+

497.18371

170.5

[M+H-H2O]+

441.21781

163.1

[M+HCOO]-

503.21875

175.7

[M+CH3COO]-

517.23440

171.0

[M+Na-2H]-

479.19522

167.5

[M]+

458.22000

167.7

[M]-

458.22110

167.7

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

Chembl436210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe