PubChemLite - 1,5,6-trihydroxy-4-[(4e)-2-isopropenyl-5,9-dimethyl-deca-4,8-dienyl]-3-methyl-xanthen-9-one (C29H34O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1CC(C/C=C(\C)/CCC=C(C)C)C(=C)C)OC3=C(C2=O)C=CC(=C3O)O)O

InChI

InChI=1S/C29H34O5/c1-16(2)8-7-9-18(5)10-11-20(17(3)4)15-22-19(6)14-24(31)25-26(32)21-12-13-23(30)27(33)29(21)34-28(22)25/h8,10,12-14,20,30-31,33H,3,7,9,11,15H2,1-2,4-6H3/b18-10+

InChIKey

OPLHQBZYJWNFLL-VCHYOVAHSA-N

Compound name

4-[(4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dienyl]-1,5,6-trihydroxy-3-methylxanthen-9-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]+	463.24791	216.3
[M+Na]+	485.22985	222.8
[M-H]-	461.23335	218.3
[M+NH4]+	480.27445	224.1
[M+K]+	501.20379	217.5
[M+H-H2O]+	445.23789	208.7
[M+HCOO]-	507.23883	226.7
[M+CH3COO]-	521.25448	238.1
[M+Na-2H]-	483.21530	211.2
[M]+	462.24008	221.6
[M]-	462.24118	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.24791

216.3

[M+Na]+

485.22985

222.8

[M-H]-

461.23335

218.3

[M+NH4]+

480.27445

224.1

[M+K]+

501.20379

217.5

[M+H-H2O]+

445.23789

208.7

[M+HCOO]-

507.23883

226.7

[M+CH3COO]-

521.25448

238.1

[M+Na-2H]-

483.21530

211.2

[M]+

462.24008

221.6

[M]-

462.24118

221.6

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

1,5,6-trihydroxy-4-[(4e)-2-isopropenyl-5,9-dimethyl-deca-4,8-dienyl]-3-methyl-xanthen-9-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe