PubChemLite - Nsc669023 (C27H28O5)

Structural Information

Molecular Formula

SMILES

CC1C/C(=C/C=C/C2=CC(=C(C=C2)O)OC)/C(=O)/C(=C\C=C\C3=CC(=C(C=C3)O)OC)/C1

InChI

InChI=1S/C27H28O5/c1-18-14-21(8-4-6-19-10-12-23(28)25(16-19)31-2)27(30)22(15-18)9-5-7-20-11-13-24(29)26(17-20)32-3/h4-13,16-18,28-29H,14-15H2,1-3H3/b6-4+,7-5+,21-8-,22-9-

InChIKey

DMTSUNZUAPGJSW-ORZCDCTISA-N

Compound name

(2Z,6Z)-2,6-bis[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enylidene]-4-methylcyclohexan-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]+	433.20094	206.1
[M+Na]+	455.18288	211.8
[M-H]-	431.18638	212.6
[M+NH4]+	450.22748	214.6
[M+K]+	471.15682	204.2
[M+H-H2O]+	415.19092	196.7
[M+HCOO]-	477.19186	221.8
[M+CH3COO]-	491.20751	226.2
[M+Na-2H]-	453.16833	201.3
[M]+	432.19311	205.1
[M]-	432.19421	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20094

206.1

[M+Na]+

455.18288

211.8

[M-H]-

431.18638

212.6

[M+NH4]+

450.22748

214.6

[M+K]+

471.15682

204.2

[M+H-H2O]+

415.19092

196.7

[M+HCOO]-

477.19186

221.8

[M+CH3COO]-

491.20751

226.2

[M+Na-2H]-

453.16833

201.3

[M]+

432.19311

205.1

[M]-

432.19421

205.1

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

Nsc669023

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe