Alliospiroside b (C39H62O13)

Structural Information

Molecular Formula

SMILES

CC1CCC2(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)OC1

InChI

InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3

InChIKey

GHUUTEXYFBCKSM-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-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]+	739.426346	274.0
[M+Na]+	761.408288	274.7
[M-H]-	737.411794	268.7
[M+NH4]+	756.452893	274.2
[M+K]+	777.382228	279.8
[M+H-H2O]+	721.416330	268.9
[M+HCOO]-	783.417271	275.3
[M+CH3COO]-	797.432921	278.4
[M+Na-2H]-	759.393736	291.2
[M]+	738.41852142	275.5
[M]-	738.41961858	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.426346

274.0

[M+Na]+

761.408288

274.7

[M-H]-

737.411794

268.7

[M+NH4]+

756.452893

274.2

[M+K]+

777.382228

279.8

[M+H-H2O]+

721.416330

268.9

[M+HCOO]-

783.417271

275.3

[M+CH3COO]-

797.432921

278.4

[M+Na-2H]-

759.393736

291.2

[M]+

738.41852142

275.5

[M]-

738.41961858

275.5

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

Alliospiroside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe