4',4'-dihydroxyechinenone (C40H54O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(CCC2(C)C)(O)O)C)/C)/C

InChI

InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

ITSJHBXHRYIFLX-DKLMTRRASA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3,3-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-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]+	583.414576	235.8
[M+Na]+	605.396518	237.4
[M-H]-	581.400024	236.6
[M+NH4]+	600.441123	244.8
[M+K]+	621.370458	227.3
[M+H-H2O]+	565.404560	231.7
[M+HCOO]-	627.405501	241.5
[M+CH3COO]-	641.421151	257.9
[M+Na-2H]-	603.381966	223.7
[M]+	582.40675142	232.9
[M]-	582.40784858	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.414576

235.8

[M+Na]+

605.396518

237.4

[M-H]-

581.400024

236.6

[M+NH4]+

600.441123

244.8

[M+K]+

621.370458

227.3

[M+H-H2O]+

565.404560

231.7

[M+HCOO]-

627.405501

241.5

[M+CH3COO]-

641.421151

257.9

[M+Na-2H]-

603.381966

223.7

[M]+

582.40675142

232.9

[M]-

582.40784858

232.9

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

4',4'-dihydroxyechinenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe