PubChemLite - Cyclopassifloside v (C43H72O17)

Structural Information

Molecular Formula

SMILES

CC(C)C(CCC(C)(C1CCC2(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/c1-20(2)42(56,19-57-34-32(52)30(50)28(48)21(16-44)58-34)14-12-39(5,55)23-9-10-37(3)24-7-8-25-40(6,36(54)60-35-33(53)31(51)29(49)22(17-45)59-35)26(46)15-27(47)43(25)18-41(24,43)13-11-38(23,37)4/h20-35,44-53,55-56H,7-19H2,1-6H3

InChIKey

UIIFJGIBPPAIOI-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-[2,5-dihydroxy-6-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]heptan-2-yl]-4,6-dihydroxy-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	270.4
[M+Na]+	883.46612	274.9
[M-H]-	859.46962	268.2
[M+NH4]+	878.51072	271.3
[M+K]+	899.44006	268.0
[M+H-H2O]+	843.47416	258.2
[M+HCOO]-	905.47510	272.6
[M+CH3COO]-	919.49075	275.7
[M+Na-2H]-	881.45157	292.0
[M]+	860.47635	270.9
[M]-	860.47745	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.48418

270.4

[M+Na]+

883.46612

274.9

[M-H]-

859.46962

268.2

[M+NH4]+

878.51072

271.3

[M+K]+

899.44006

268.0

[M+H-H2O]+

843.47416

258.2

[M+HCOO]-

905.47510

272.6

[M+CH3COO]-

919.49075

275.7

[M+Na-2H]-

881.45157

292.0

[M]+

860.47635

270.9

[M]-

860.47745

270.9

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

Cyclopassifloside v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe