Cyclopassifloside iv (C37H62O12)

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)(CO)O

InChI

InChI=1S/C37H62O12/c1-19(2)36(47,18-39)14-12-33(5,46)21-9-10-31(3)22-7-8-23-34(6,30(45)49-29-28(44)27(43)26(42)20(16-38)48-29)24(40)15-25(41)37(23)17-35(22,37)13-11-32(21,31)4/h19-29,38-44,46-47H,7-18H2,1-6H3

InChIKey

SDQDTRRWJPGVGF-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-[2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-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]+	699.431406	241.5
[M+Na]+	721.413348	247.6
[M-H]-	697.416854	239.4
[M+NH4]+	716.457953	242.9
[M+K]+	737.387288	239.0
[M+H-H2O]+	681.421390	226.6
[M+HCOO]-	743.422331	244.8
[M+CH3COO]-	757.437981	248.6
[M+Na-2H]-	719.398796	261.3
[M]+	698.42358142	244.1
[M]-	698.42467858	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.431406

241.5

[M+Na]+

721.413348

247.6

[M-H]-

697.416854

239.4

[M+NH4]+

716.457953

242.9

[M+K]+

737.387288

239.0

[M+H-H2O]+

681.421390

226.6

[M+HCOO]-

743.422331

244.8

[M+CH3COO]-

757.437981

248.6

[M+Na-2H]-

719.398796

261.3

[M]+

698.42358142

244.1

[M]-

698.42467858

244.1

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

Cyclopassifloside iv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe