PubChemLite - Alliospiroside c (C38H60O13)

Structural Information

Molecular Formula

SMILES

CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C

InChI

InChI=1S/C38H60O13/c1-16-14-47-38(13-24(16)40)17(2)28-26(51-38)12-23-21-7-6-19-10-20(39)11-27(37(19,5)22(21)8-9-36(23,28)4)49-35-33(30(43)25(41)15-46-35)50-34-32(45)31(44)29(42)18(3)48-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3

InChIKey

CEUOJNPNKKLCDB-UHFFFAOYSA-N

Compound name

2-[2-(4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-4,5-dihydroxyoxan-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]+	725.41068	271.5
[M+Na]+	747.39262	272.2
[M-H]-	723.39612	266.2
[M+NH4]+	742.43722	271.7
[M+K]+	763.36656	277.4
[M+H-H2O]+	707.40066	266.5
[M+HCOO]-	769.40160	272.9
[M+CH3COO]-	783.41725	276.1
[M+Na-2H]-	745.37807	288.6
[M]+	724.40285	272.9
[M]-	724.40395	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.41068

271.5

[M+Na]+

747.39262

272.2

[M-H]-

723.39612

266.2

[M+NH4]+

742.43722

271.7

[M+K]+

763.36656

277.4

[M+H-H2O]+

707.40066

266.5

[M+HCOO]-

769.40160

272.9

[M+CH3COO]-

783.41725

276.1

[M+Na-2H]-

745.37807

288.6

[M]+

724.40285

272.9

[M]-

724.40395

272.9

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

Alliospiroside c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe