PubChemLite - Prosapogeninanlg of diocin (C39H62O12)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1

InChI

InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3

InChIKey

HDXIQHTUNGFJIC-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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]+	723.43141	273.5
[M+Na]+	745.41335	274.1
[M-H]-	721.41685	268.2
[M+NH4]+	740.45795	273.6
[M+K]+	761.38729	279.1
[M+H-H2O]+	705.42139	267.7
[M+HCOO]-	767.42233	274.8
[M+CH3COO]-	781.43798	277.9
[M+Na-2H]-	743.39880	290.2
[M]+	722.42358	275.1
[M]-	722.42468	275.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.43141

273.5

[M+Na]+

745.41335

274.1

[M-H]-

721.41685

268.2

[M+NH4]+

740.45795

273.6

[M+K]+

761.38729

279.1

[M+H-H2O]+

705.42139

267.7

[M+HCOO]-

767.42233

274.8

[M+CH3COO]-

781.43798

277.9

[M+Na-2H]-

743.39880

290.2

[M]+

722.42358

275.1

[M]-

722.42468

275.1

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

Prosapogeninanlg of diocin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe