Corchorusoside a (C35H54O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)C)O)OC7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C35H54O14/c1-16-30(49-31-29(42)28(41)27(40)23(14-36)48-31)21(37)11-25(46-16)47-18-4-7-32(2)26-20(5-8-34(32,43)12-18)35(44)9-6-19(17-10-24(39)45-15-17)33(35,3)13-22(26)38/h10,16,18-23,25-31,36-38,40-44H,4-9,11-15H2,1-3H3

InChIKey

AYNLZHBTPQZZSO-UHFFFAOYSA-N

Compound name

3-[5,11,14-trihydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-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]+	699.358676	257.9
[M+Na]+	721.340618	259.4
[M-H]-	697.344124	253.5
[M+NH4]+	716.385223	258.1
[M+K]+	737.314558	261.9
[M+H-H2O]+	681.348660	249.7
[M+HCOO]-	743.349601	259.6
[M+CH3COO]-	757.365251	263.1
[M+Na-2H]-	719.326066	274.3
[M]+	698.35085142	257.1
[M]-	698.35194858	257.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.358676

257.9

[M+Na]+

721.340618

259.4

[M-H]-

697.344124

253.5

[M+NH4]+

716.385223

258.1

[M+K]+

737.314558

261.9

[M+H-H2O]+

681.348660

249.7

[M+HCOO]-

743.349601

259.6

[M+CH3COO]-

757.365251

263.1

[M+Na-2H]-

719.326066

274.3

[M]+

698.35085142

257.1

[M]-

698.35194858

257.1

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

Corchorusoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe