PubChemLite - Dtxsid30693944 (C27H39NO4)

Structural Information

Molecular Formula

SMILES

C1CC1CNC(=O)CCCC=CCC2C(CC(C2C=CC(CCC3=CC=CC=C3)O)O)O

InChI

InChI=1S/C27H39NO4/c29-22(15-14-20-8-4-3-5-9-20)16-17-24-23(25(30)18-26(24)31)10-6-1-2-7-11-27(32)28-19-21-12-13-21/h1,3-6,8-9,16-17,21-26,29-31H,2,7,10-15,18-19H2,(H,28,32)

InChIKey

IBUQJJFOXZIFFM-UHFFFAOYSA-N

Compound name

N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-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]+	442.29518	200.3
[M+Na]+	464.27712	201.7
[M-H]-	440.28062	204.6
[M+NH4]+	459.32172	204.4
[M+K]+	480.25106	193.6
[M+H-H2O]+	424.28516	193.0
[M+HCOO]-	486.28610	214.8
[M+CH3COO]-	500.30175	228.3
[M+Na-2H]-	462.26257	194.2
[M]+	441.28735	200.6
[M]-	441.28845	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.29518

200.3

[M+Na]+

464.27712

201.7

[M-H]-

440.28062

204.6

[M+NH4]+

459.32172

204.4

[M+K]+

480.25106

193.6

[M+H-H2O]+

424.28516

193.0

[M+HCOO]-

486.28610

214.8

[M+CH3COO]-

500.30175

228.3

[M+Na-2H]-

462.26257

194.2

[M]+

441.28735

200.6

[M]-

441.28845

200.6

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

Dtxsid30693944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe