PubChemLite - 25-epiruizgenin 3-[4''-rhamnosylglucoside] (C39H64O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H64O13/c1-17-6-11-39(47-16-17)18(2)28-26(52-39)14-23-21-13-25(41)24-12-20(7-9-37(24,4)22(21)8-10-38(23,28)5)49-36-33(46)31(44)34(27(15-40)50-36)51-35-32(45)30(43)29(42)19(3)48-35/h17-36,40-46H,6-16H2,1-5H3

InChIKey

XZCHKGLKFIFPOH-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-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]+	741.44198	275.6
[M+Na]+	763.42392	275.8
[M-H]-	739.42742	269.8
[M+NH4]+	758.46852	275.5
[M+K]+	779.39786	281.3
[M+H-H2O]+	723.43196	270.5
[M+HCOO]-	785.43290	276.6
[M+CH3COO]-	799.44855	279.7
[M+Na-2H]-	761.40937	292.7
[M]+	740.43415	275.6
[M]-	740.43525	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.44198

275.6

[M+Na]+

763.42392

275.8

[M-H]-

739.42742

269.8

[M+NH4]+

758.46852

275.5

[M+K]+

779.39786

281.3

[M+H-H2O]+

723.43196

270.5

[M+HCOO]-

785.43290

276.6

[M+CH3COO]-

799.44855

279.7

[M+Na-2H]-

761.40937

292.7

[M]+

740.43415

275.6

[M]-

740.43525

275.6

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

25-epiruizgenin 3-[4''-rhamnosylglucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe