PubChemLite - Schidigerasaponin d5 (C39H64O13)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1

InChI

InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3

InChIKey

MMTWXUQMLQGAPC-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(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-(hydroxymethyl)oxane-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	276.0
[M+Na]+	763.42392	275.8
[M-H]-	739.42742	269.9
[M+NH4]+	758.46852	275.6
[M+K]+	779.39786	281.8
[M+H-H2O]+	723.43196	270.4
[M+HCOO]-	785.43290	276.7
[M+CH3COO]-	799.44855	279.8
[M+Na-2H]-	761.40937	292.5
[M]+	740.43415	275.5
[M]-	740.43525	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.44198

276.0

[M+Na]+

763.42392

275.8

[M-H]-

739.42742

269.9

[M+NH4]+

758.46852

275.6

[M+K]+

779.39786

281.8

[M+H-H2O]+

723.43196

270.4

[M+HCOO]-

785.43290

276.7

[M+CH3COO]-

799.44855

279.8

[M+Na-2H]-

761.40937

292.5

[M]+

740.43415

275.5

[M]-

740.43525

275.5

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

Schidigerasaponin d5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe