PubChemLite - Fistuloside a (C39H62O13)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

JLHNRUIVXOGFRP-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-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]+	739.42635	274.0
[M+Na]+	761.40829	274.7
[M-H]-	737.41179	268.7
[M+NH4]+	756.45289	274.2
[M+K]+	777.38223	279.8
[M+H-H2O]+	721.41633	268.9
[M+HCOO]-	783.41727	275.3
[M+CH3COO]-	797.43292	278.4
[M+Na-2H]-	759.39374	291.2
[M]+	738.41852	275.5
[M]-	738.41962	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.42635

274.0

[M+Na]+

761.40829

274.7

[M-H]-

737.41179

268.7

[M+NH4]+

756.45289

274.2

[M+K]+

777.38223

279.8

[M+H-H2O]+

721.41633

268.9

[M+HCOO]-

783.41727

275.3

[M+CH3COO]-

797.43292

278.4

[M+Na-2H]-

759.39374

291.2

[M]+

738.41852

275.5

[M]-

738.41962

275.5

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

Fistuloside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe