PubChemLite - Alliospiroside d (C39H62O14)

Structural Information

Molecular Formula

SMILES

CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C

InChI

InChI=1S/C39H62O14/c1-16-15-48-39(13-24(16)42)17(2)28-25(53-39)12-23-21-7-6-19-10-20(41)11-27(38(19,5)22(21)8-9-37(23,28)4)51-36-34(32(46)30(44)26(14-40)50-36)52-35-33(47)31(45)29(43)18(3)49-35/h6,16-18,20-36,40-47H,7-15H2,1-5H3

InChIKey

WPICZBAEKPIRLJ-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-dihydroxy-6-(hydroxymethyl)oxan-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]+	755.42122	266.9
[M+Na]+	777.40316	264.7
[M+NH4]+	772.44776	265.0
[M+K]+	793.37710	272.8
[M-H]-	753.40666	258.9
[M+Na-2H]-	775.38861	277.0
[M]+	754.41339	263.5
[M]-	754.41449	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.42122

266.9

[M+Na]+

777.40316

264.7

[M+NH4]+

772.44776

265.0

[M+K]+

793.37710

272.8

[M-H]-

753.40666

258.9

[M+Na-2H]-

775.38861

277.0

[M]+

754.41339

263.5

[M]-

754.41449

263.5

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

Alliospiroside d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe