PubChemLite - Cyclopassifloside i (C37H62O12)

Structural Information

Molecular Formula

SMILES

CC(C)C(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)(CO)O

InChI

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

InChIKey

JAWKFBIRZLWWEU-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-[3,5-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	242.3
[M+Na]+	721.41335	247.7
[M-H]-	697.41685	241.2
[M+NH4]+	716.45795	244.0
[M+K]+	737.38729	239.6
[M+H-H2O]+	681.42139	227.2
[M+HCOO]-	743.42233	245.8
[M+CH3COO]-	757.43798	249.6
[M+Na-2H]-	719.39880	263.8
[M]+	698.42358	248.6
[M]-	698.42468	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.43141

242.3

[M+Na]+

721.41335

247.7

[M-H]-

697.41685

241.2

[M+NH4]+

716.45795

244.0

[M+K]+

737.38729

239.6

[M+H-H2O]+

681.42139

227.2

[M+HCOO]-

743.42233

245.8

[M+CH3COO]-

757.43798

249.6

[M+Na-2H]-

719.39880

263.8

[M]+

698.42358

248.6

[M]-

698.42468

248.6

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

Cyclopassifloside i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe