PubChemLite - Nsc687003 (C26H28ClNO2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC2=C(C=CC(=C2)/C=C\3/CCC/C(=C\C4=CC=C(C=C4)Cl)/C3=O)O

InChI

InChI=1S/C26H28ClNO2/c27-24-10-7-19(8-11-24)15-21-5-4-6-22(26(21)30)16-20-9-12-25(29)23(17-20)18-28-13-2-1-3-14-28/h7-12,15-17,29H,1-6,13-14,18H2/b21-15+,22-16-

InChIKey

VGGDXIXJVYYRAS-BQKNYZPGSA-N

Compound name

(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene]cyclohexan-1-one

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]+	422.18813	206.4
[M+Na]+	444.17007	209.8
[M-H]-	420.17357	214.0
[M+NH4]+	439.21467	214.2
[M+K]+	460.14401	200.2
[M+H-H2O]+	404.17811	195.1
[M+HCOO]-	466.17905	213.9
[M+CH3COO]-	480.19470	212.4
[M+Na-2H]-	442.15552	201.9
[M]+	421.18030	199.0
[M]-	421.18140	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.18813

206.4

[M+Na]+

444.17007

209.8

[M-H]-

420.17357

214.0

[M+NH4]+

439.21467

214.2

[M+K]+

460.14401

200.2

[M+H-H2O]+

404.17811

195.1

[M+HCOO]-

466.17905

213.9

[M+CH3COO]-

480.19470

212.4

[M+Na-2H]-

442.15552

201.9

[M]+

421.18030

199.0

[M]-

421.18140

199.0

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

Nsc687003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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