PubChemLite - Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside] (C39H62O13)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(CO8)(C)O

InChI

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

InChIKey

PLYWNQLDOZOLOC-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(5'-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	274.3
[M+Na]+	761.40829	275.1
[M-H]-	737.41179	269.4
[M+NH4]+	756.45289	274.5
[M+K]+	777.38223	279.0
[M+H-H2O]+	721.41633	268.8
[M+HCOO]-	783.41727	275.6
[M+CH3COO]-	797.43292	278.7
[M+Na-2H]-	759.39374	291.0
[M]+	738.41852	275.3
[M]-	738.41962	275.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.42635

274.3

[M+Na]+

761.40829

275.1

[M-H]-

737.41179

269.4

[M+NH4]+

756.45289

274.5

[M+K]+

777.38223

279.0

[M+H-H2O]+

721.41633

268.8

[M+HCOO]-

783.41727

275.6

[M+CH3COO]-

797.43292

278.7

[M+Na-2H]-

759.39374

291.0

[M]+

738.41852

275.3

[M]-

738.41962

275.4

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

Isonuatigenin 3-[rhamnosyl-(1->2)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe