PubChemLite - Stichoposide (C43H68O13)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC3CC(C4CC=C5C(C4(C3)C)CCC67C5(CCC6C(OC7=O)(C)CC(CC(C)C)OC(=O)C)C)(C)C)O)O)O)O)O

InChI

InChI=1S/C43H68O13/c1-21(2)16-24(53-23(4)44)19-42(9)30-13-14-41(8)27-10-11-29-39(5,6)17-25(18-40(29,7)26(27)12-15-43(30,41)38(50)56-42)54-37-35(32(47)28(45)20-51-37)55-36-34(49)33(48)31(46)22(3)52-36/h10,21-22,24-26,28-37,45-49H,11-20H2,1-9H3

InChIKey

LZPPMXGTNICIOQ-UHFFFAOYSA-N

Compound name

[1-[15-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate

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]+	793.47328	277.1
[M+Na]+	815.45522	279.0
[M-H]-	791.45872	276.6
[M+NH4]+	810.49982	278.5
[M+K]+	831.42916	276.4
[M+H-H2O]+	775.46326	268.7
[M+HCOO]-	837.46420	279.5
[M+CH3COO]-	851.47985	282.5
[M+Na-2H]-	813.44067	296.3
[M]+	792.46545	284.1
[M]-	792.46655	284.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.47328

277.1

[M+Na]+

815.45522

279.0

[M-H]-

791.45872

276.6

[M+NH4]+

810.49982

278.5

[M+K]+

831.42916

276.4

[M+H-H2O]+

775.46326

268.7

[M+HCOO]-

837.46420

279.5

[M+CH3COO]-

851.47985

282.5

[M+Na-2H]-

813.44067

296.3

[M]+

792.46545

284.1

[M]-

792.46655

284.1

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

Stichoposide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe