PubChemLite - Cyclopassifloside vii (C37H62O13)

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)O)(CO)O

InChI

InChI=1S/C37H62O13/c1-18(2)36(48,17-39)12-10-33(5,47)28-19(40)14-32(4)21-7-8-22-34(6,30(46)50-29-27(45)26(44)25(43)20(15-38)49-29)23(41)13-24(42)37(22)16-35(21,37)11-9-31(28,32)3/h18-29,38-45,47-48H,7-17H2,1-6H3

InChIKey

MOYBUGGNPKXCHY-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-[2,5-dihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-4,6,14-trihydroxy-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]+	715.42635	251.1
[M+Na]+	737.40829	249.4
[M+NH4]+	732.45289	249.9
[M+K]+	753.38223	253.9
[M-H]-	713.41179	243.8
[M+Na-2H]-	735.39374	260.6
[M]+	714.41852	248.3
[M]-	714.41962	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.42635

251.1

[M+Na]+

737.40829

249.4

[M+NH4]+

732.45289

249.9

[M+K]+

753.38223

253.9

[M-H]-

713.41179

243.8

[M+Na-2H]-

735.39374

260.6

[M]+

714.41852

248.3

[M]-

714.41962

248.3

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

Cyclopassifloside vii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe