PubChemLite - Flavidulol c (C34H42O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C/CC2=C(C=C(C(=C2C/C(=C\CC1)/C)O)C3=CC(=C4C(=C3O)C/C(=C\CC/C(=C\C4)/C)/C)OC)OC

InChI

InChI=1S/C34H42O4/c1-21-9-7-11-23(3)17-27-25(15-13-21)31(37-5)19-29(33(27)35)30-20-32(38-6)26-16-14-22(2)10-8-12-24(4)18-28(26)34(30)36/h11-14,19-20,35-36H,7-10,15-18H2,1-6H3/b21-13-,22-14-,23-11-,24-12-

InChIKey

FFUHECWLQYKEQO-SISZSTKXSA-N

Compound name

(6Z,10Z)-2-[(6Z,10Z)-1-hydroxy-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-2-yl]-4-methoxy-7,11-dimethyl-5,8,9,12-tetrahydrobenzo[10]annulen-1-ol

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]+	515.31558	226.2
[M+Na]+	537.29752	232.2
[M-H]-	513.30102	227.0
[M+NH4]+	532.34212	228.7
[M+K]+	553.27146	227.8
[M+H-H2O]+	497.30556	223.3
[M+HCOO]-	559.30650	236.4
[M+CH3COO]-	573.32215	241.1
[M+Na-2H]-	535.28297	219.6
[M]+	514.30775	223.0
[M]-	514.30885	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.31558

226.2

[M+Na]+

537.29752

232.2

[M-H]-

513.30102

227.0

[M+NH4]+

532.34212

228.7

[M+K]+

553.27146

227.8

[M+H-H2O]+

497.30556

223.3

[M+HCOO]-

559.30650

236.4

[M+CH3COO]-

573.32215

241.1

[M+Na-2H]-

535.28297

219.6

[M]+

514.30775

223.0

[M]-

514.30885

223.0

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

Flavidulol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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