PubChemLite - Glucosyl passiflorate (C37H60O12)

Structural Information

Molecular Formula

SMILES

CC(C)C1(CC(OC1O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)C(CC(C6(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)O

InChI

InChI=1S/C37H60O12/c1-17(2)37(46)14-20(48-31(37)45)18(3)19-9-10-33(5)22-7-8-23-34(6,30(44)49-29-28(43)27(42)26(41)21(15-38)47-29)24(39)13-25(40)36(23)16-35(22,36)12-11-32(19,33)4/h17-29,31,38-43,45-46H,7-16H2,1-6H3

InChIKey

KKUOJZVNLJCTPF-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 15-[1-(4,5-dihydroxy-4-propan-2-yloxolan-2-yl)ethyl]-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]+	697.41573	255.2
[M+Na]+	719.39767	252.6
[M+NH4]+	714.44227	253.5
[M+K]+	735.37161	258.1
[M-H]-	695.40117	247.5
[M+Na-2H]-	717.38312	263.1
[M]+	696.40790	252.0
[M]-	696.40900	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.41573

255.2

[M+Na]+

719.39767

252.6

[M+NH4]+

714.44227

253.5

[M+K]+

735.37161

258.1

[M-H]-

695.40117

247.5

[M+Na-2H]-

717.38312

263.1

[M]+

696.40790

252.0

[M]-

696.40900

252.0

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

Glucosyl passiflorate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe