PubChemLite - Chikusetsusaponin ia (C41H70O12)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C)C)O)C)O)C

InChI

InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,49)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(37(3,4)26(38)12-17-39(27,40)6)53-36-34(48)32(46)31(45)25(52-36)20-51-35-33(47)30(44)24(43)19-50-35/h10,22-36,42-49H,9,11-20H2,1-8H3

InChIKey

DGSOBIYFLJXVQZ-UHFFFAOYSA-N

Compound name

2-[[12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]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]+	755.49404	267.6
[M+Na]+	777.47598	270.6
[M-H]-	753.47948	263.5
[M+NH4]+	772.52058	268.0
[M+K]+	793.44992	265.2
[M+H-H2O]+	737.48402	257.1
[M+HCOO]-	799.48496	269.4
[M+CH3COO]-	813.50061	272.7
[M+Na-2H]-	775.46143	288.7
[M]+	754.48621	270.0
[M]-	754.48731	270.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

755.49404

267.6

[M+Na]+

777.47598

270.6

[M-H]-

753.47948

263.5

[M+NH4]+

772.52058

268.0

[M+K]+

793.44992

265.2

[M+H-H2O]+

737.48402

257.1

[M+HCOO]-

799.48496

269.4

[M+CH3COO]-

813.50061

272.7

[M+Na-2H]-

775.46143

288.7

[M]+

754.48621

270.0

[M]-

754.48731

270.0

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

Chikusetsusaponin ia

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe