PubChemLite - Corchorusoside e (C41H64O19)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O

InChI

InChI=1S/C41H64O19/c1-18-34(59-37-33(51)31(49)35(26(15-43)58-37)60-36-32(50)30(48)29(47)25(14-42)57-36)24(45)12-28(55-18)56-20-3-8-39(17-44)22-4-7-38(2)21(19-11-27(46)54-16-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,18,20-26,28-37,42-45,47-53H,3-10,12-17H2,1-2H3

InChIKey

FOSGZTYSSLMLOR-UHFFFAOYSA-N

Compound name

3-[3-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	861.41148	283.5
[M+Na]+	883.39342	283.8
[M-H]-	859.39692	279.0
[M+NH4]+	878.43802	283.5
[M+K]+	899.36736	288.0
[M+H-H2O]+	843.40146	278.4
[M+HCOO]-	905.40240	284.3
[M+CH3COO]-	919.41805	287.2
[M+Na-2H]-	881.37887	301.8
[M]+	860.40365	281.8
[M]-	860.40475	281.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.41148

283.5

[M+Na]+

883.39342

283.8

[M-H]-

859.39692

279.0

[M+NH4]+

878.43802

283.5

[M+K]+

899.36736

288.0

[M+H-H2O]+

843.40146

278.4

[M+HCOO]-

905.40240

284.3

[M+CH3COO]-

919.41805

287.2

[M+Na-2H]-

881.37887

301.8

[M]+

860.40365

281.8

[M]-

860.40475

281.8

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

Corchorusoside e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe