PubChemLite - Cyclotricuspidoside c (C43H72O17)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCC(C)C1C(CC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C)O)(COC7C(C(C(C(O7)CO)O)O)O)O

InChI

InChI=1S/C43H72O17/c1-19(2)42(56,18-57-35-33(53)31(51)29(49)22(15-44)58-35)10-9-20(3)28-21(46)14-39(5)24-7-8-25-40(6,37(55)60-36-34(54)32(52)30(50)23(16-45)59-36)26(47)13-27(48)43(25)17-41(24,43)12-11-38(28,39)4/h19-36,44-54,56H,7-18H2,1-6H3

InChIKey

JRBZRACFBGYSHE-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6,14-trihydroxy-15-[5-hydroxy-6-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

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]+	861.48418	271.1
[M+Na]+	883.46612	275.3
[M-H]-	859.46962	269.3
[M+NH4]+	878.51072	272.1
[M+K]+	899.44006	268.7
[M+H-H2O]+	843.47416	259.3
[M+HCOO]-	905.47510	273.4
[M+CH3COO]-	919.49075	276.4
[M+Na-2H]-	881.45157	293.9
[M]+	860.47635	273.4
[M]-	860.47745	273.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.48418

271.1

[M+Na]+

883.46612

275.3

[M-H]-

859.46962

269.3

[M+NH4]+

878.51072

272.1

[M+K]+

899.44006

268.7

[M+H-H2O]+

843.47416

259.3

[M+HCOO]-

905.47510

273.4

[M+CH3COO]-

919.49075

276.4

[M+Na-2H]-

881.45157

293.9

[M]+

860.47635

273.4

[M]-

860.47745

273.4

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

Cyclotricuspidoside c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe