PubChemLite - Harpagoside (C24H30O11)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4

InChI

InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1

InChIKey

KVRQGMOSZKPBNS-FMHLWDFHSA-N

Compound name

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate

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]+	495.18608	209.9
[M+Na]+	517.16802	215.3
[M+NH4]+	512.21262	214.0
[M+K]+	533.14196	213.4
[M-H]-	493.17152	211.3
[M+Na-2H]-	515.15347	209.7
[M]+	494.17825	210.6
[M]-	494.17935	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.18608

209.9

[M+Na]+

517.16802

215.3

[M+NH4]+

512.21262

214.0

[M+K]+

533.14196

213.4

[M-H]-

493.17152

211.3

[M+Na-2H]-

515.15347

209.7

[M]+

494.17825

210.6

[M]-

494.17935

210.6

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

Harpagoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe