PubChemLite - 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]+	699.43141	249.8
[M+Na]+	721.41335	248.0
[M+NH4]+	716.45795	248.5
[M+K]+	737.38729	252.4
[M-H]-	697.41685	242.4
[M+Na-2H]-	719.39880	258.9
[M]+	698.42358	246.8
[M]-	698.42468	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.43141

249.8

[M+Na]+

721.41335

248.0

[M+NH4]+

716.45795

248.5

[M+K]+

737.38729

252.4

[M-H]-

697.41685

242.4

[M+Na-2H]-

719.39880

258.9

[M]+

698.42358

246.8

[M]-

698.42468

246.8

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