PubChemLite - Cyclopassifloside vi (C36H58O11)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)CC(C(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

InChI

InChI=1S/C36H58O11/c1-17(2)20(38)13-21(39)18(3)19-9-10-33(5)23-7-8-24-34(6,31(45)47-30-29(44)28(43)27(42)22(15-37)46-30)25(40)14-26(41)36(24)16-35(23,36)12-11-32(19,33)4/h17-19,21-30,37,39-44H,7-16H2,1-6H3

InChIKey

DQWGJNAMAZRGFN-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-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]+	667.40518	238.7
[M+Na]+	689.38712	243.7
[M-H]-	665.39062	238.2
[M+NH4]+	684.43172	240.5
[M+K]+	705.36106	235.3
[M+H-H2O]+	649.39516	223.6
[M+HCOO]-	711.39610	242.4
[M+CH3COO]-	725.41175	267.2
[M+Na-2H]-	687.37257	260.8
[M]+	666.39735	247.6
[M]-	666.39845	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.40518

238.7

[M+Na]+

689.38712

243.7

[M-H]-

665.39062

238.2

[M+NH4]+

684.43172

240.5

[M+K]+

705.36106

235.3

[M+H-H2O]+

649.39516

223.6

[M+HCOO]-

711.39610

242.4

[M+CH3COO]-

725.41175

267.2

[M+Na-2H]-

687.37257

260.8

[M]+

666.39735

247.6

[M]-

666.39845

247.6

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

Cyclopassifloside vi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe