PubChemLite - Cyclopassifloside x (C37H62O12)

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)(CO)O

InChI

InChI=1S/C37H62O12/c1-18(2)36(47,17-39)10-9-19(3)26-20(40)14-33(5)22-7-8-23-34(6,31(46)49-30-29(45)28(44)27(43)21(15-38)48-30)24(41)13-25(42)37(23)16-35(22,37)12-11-32(26,33)4/h18-30,38-45,47H,7-17H2,1-6H3

InChIKey

AJYLEJBHVLQJTI-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4,6,14-trihydroxy-15-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-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]+	699.43141	241.8
[M+Na]+	721.41335	247.6
[M-H]-	697.41685	240.1
[M+NH4]+	716.45795	243.4
[M+K]+	737.38729	239.3
[M+H-H2O]+	681.42139	227.3
[M+HCOO]-	743.42233	245.2
[M+CH3COO]-	757.43798	249.0
[M+Na-2H]-	719.39880	263.0
[M]+	698.42358	246.5
[M]-	698.42468	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.43141

241.8

[M+Na]+

721.41335

247.6

[M-H]-

697.41685

240.1

[M+NH4]+

716.45795

243.4

[M+K]+

737.38729

239.3

[M+H-H2O]+

681.42139

227.3

[M+HCOO]-

743.42233

245.2

[M+CH3COO]-

757.43798

249.0

[M+Na-2H]-

719.39880

263.0

[M]+

698.42358

246.5

[M]-

698.42468

246.5

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

Cyclopassifloside x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe