PubChemLite - Chikusetsusaponin l8 (C41H70O13)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(O6)CO)O)O)O)O)O)C

InChI

InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(50)31(48)30(47)25(53-36)19-51-35-32(49)29(46)24(18-42)52-35)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)23(44)17-40(26,39)7/h10,21-36,42-50H,9,11-19H2,1-8H3

InChIKey

KWRQPASKWCJCPI-UHFFFAOYSA-N

Compound name

2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[6-methyl-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-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]+	771.48888	268.6
[M+Na]+	793.47082	272.1
[M-H]-	769.47432	266.2
[M+NH4]+	788.51542	269.6
[M+K]+	809.44476	270.5
[M+H-H2O]+	753.47886	258.7
[M+HCOO]-	815.47980	270.9
[M+CH3COO]-	829.49545	274.1
[M+Na-2H]-	791.45627	286.7
[M]+	770.48105	269.9
[M]-	770.48215	269.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.48888

268.6

[M+Na]+

793.47082

272.1

[M-H]-

769.47432

266.2

[M+NH4]+

788.51542

269.6

[M+K]+

809.44476

270.5

[M+H-H2O]+

753.47886

258.7

[M+HCOO]-

815.47980

270.9

[M+CH3COO]-

829.49545

274.1

[M+Na-2H]-

791.45627

286.7

[M]+

770.48105

269.9

[M]-

770.48215

269.9

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

Chikusetsusaponin l8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe