PubChemLite - (17s)-17-ethoxy-4,13-dihydroxy-5-methoxy-12-methyl-2,10-dioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione (C20H18O8)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1CC(=O)C2=C1C3=C(C(=C2O)C)OC(=O)C4=C(O3)C(=C(C=C4)OC)O

InChI

InChI=1S/C20H18O8/c1-4-26-12-7-10(21)13-14(12)19-17(8(2)15(13)22)28-20(24)9-5-6-11(25-3)16(23)18(9)27-19/h5-6,12,22-23H,4,7H2,1-3H3/t12-/m0/s1

InChIKey

HERMIKWXAPXYFR-LBPRGKRZSA-N

Compound name

(17S)-17-ethoxy-4,13-dihydroxy-5-methoxy-12-methyl-2,10-dioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

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]+	387.10744	184.8
[M+Na]+	409.08938	194.3
[M-H]-	385.09288	192.7
[M+NH4]+	404.13398	197.6
[M+K]+	425.06332	197.7
[M+H-H2O]+	369.09742	181.2
[M+HCOO]-	431.09836	199.0
[M+CH3COO]-	445.11401	220.9
[M+Na-2H]-	407.07483	186.9
[M]+	386.09961	190.7
[M]-	386.10071	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.10744

184.8

[M+Na]+

409.08938

194.3

[M-H]-

385.09288

192.7

[M+NH4]+

404.13398

197.6

[M+K]+

425.06332

197.7

[M+H-H2O]+

369.09742

181.2

[M+HCOO]-

431.09836

199.0

[M+CH3COO]-

445.11401

220.9

[M+Na-2H]-

407.07483

186.9

[M]+

386.09961

190.7

[M]-

386.10071

190.7

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

(17s)-17-ethoxy-4,13-dihydroxy-5-methoxy-12-methyl-2,10-dioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe