PubChemLite - [(9r,10s)-3,16-dihydroxy-4,14,15-trimethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate (C23H28O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC(=O)C)OC)O)O)OC)OC

InChI

InChI=1S/C23H28O7/c1-11-7-14-9-16(27-4)22(28-5)20(25)18(14)19-15(8-12(11)2)10-17(30-13(3)24)23(29-6)21(19)26/h9-12,25-26H,7-8H2,1-6H3/t11-,12+/m0/s1

InChIKey

JFYJUGQFTYPUGP-NWDGAFQWSA-N

Compound name

[(9R,10S)-3,16-dihydroxy-4,14,15-trimethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate

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]+	417.19078	189.4
[M+Na]+	439.17272	194.8
[M-H]-	415.17622	191.1
[M+NH4]+	434.21732	194.8
[M+K]+	455.14666	194.5
[M+H-H2O]+	399.18076	184.8
[M+HCOO]-	461.18170	195.3
[M+CH3COO]-	475.19735	242.1
[M+Na-2H]-	437.15817	185.2
[M]+	416.18295	192.3
[M]-	416.18405	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19078

189.4

[M+Na]+

439.17272

194.8

[M-H]-

415.17622

191.1

[M+NH4]+

434.21732

194.8

[M+K]+

455.14666

194.5

[M+H-H2O]+

399.18076

184.8

[M+HCOO]-

461.18170

195.3

[M+CH3COO]-

475.19735

242.1

[M+Na-2H]-

437.15817

185.2

[M]+

416.18295

192.3

[M]-

416.18405

192.3

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

[(9r,10s)-3,16-dihydroxy-4,14,15-trimethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe