PubChemLite - Corchorusoside d (C35H54O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)CO)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C35H54O14/c1-16-31(49-32-30(43)29(42)28(41)24(13-36)48-32)22(38)11-26(46-16)47-19-5-7-34(15-37)18(10-19)3-4-21-27(34)23(39)12-33(2)20(6-8-35(21,33)44)17-9-25(40)45-14-17/h9,16,18-24,26-32,36-39,41-44H,3-8,10-15H2,1-2H3

InChIKey

JDZAOLKPOCCARR-UHFFFAOYSA-N

Compound name

3-[11,14-dihydroxy-10-(hydroxymethyl)-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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]+	699.35868	258.7
[M+Na]+	721.34062	259.8
[M-H]-	697.34412	253.7
[M+NH4]+	716.38522	258.8
[M+K]+	737.31456	264.0
[M+H-H2O]+	681.34866	250.4
[M+HCOO]-	743.34960	260.2
[M+CH3COO]-	757.36525	263.7
[M+Na-2H]-	719.32607	274.9
[M]+	698.35085	257.8
[M]-	698.35195	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.35868

258.7

[M+Na]+

721.34062

259.8

[M-H]-

697.34412

253.7

[M+NH4]+

716.38522

258.8

[M+K]+

737.31456

264.0

[M+H-H2O]+

681.34866

250.4

[M+HCOO]-

743.34960

260.2

[M+CH3COO]-

757.36525

263.7

[M+Na-2H]-

719.32607

274.9

[M]+

698.35085

257.8

[M]-

698.35195

257.8

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

Corchorusoside d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe