PubChemLite - Nuatigenin 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(O8)(C)CO

InChI

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

InChIKey

LUZAIMOWRZWFAK-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-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	273.3
[M+Na]+	761.40829	274.5
[M-H]-	737.41179	270.0
[M+NH4]+	756.45289	274.1
[M+K]+	777.38223	281.9
[M+H-H2O]+	721.41633	267.8
[M+HCOO]-	783.41727	275.1
[M+CH3COO]-	797.43292	278.2
[M+Na-2H]-	759.39374	286.8
[M]+	738.41852	273.5
[M]-	738.41962	273.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.42635

273.3

[M+Na]+

761.40829

274.5

[M-H]-

737.41179

270.0

[M+NH4]+

756.45289

274.1

[M+K]+

777.38223

281.9

[M+H-H2O]+

721.41633

267.8

[M+HCOO]-

783.41727

275.1

[M+CH3COO]-

797.43292

278.2

[M+Na-2H]-

759.39374

286.8

[M]+

738.41852

273.5

[M]-

738.41962

273.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe