PubChemLite - 4-hydroxypanduratin a (C25H28O4)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2O)O)O)C3=CC=CC=C3

InChI

InChI=1S/C25H28O4/c1-15(2)9-11-19-16(3)10-12-20(17-7-5-4-6-8-17)23(19)25(29)24-21(27)13-18(26)14-22(24)28/h4-10,13-14,19-20,23,26-28H,11-12H2,1-3H3/t19-,20+,23-/m1/s1

InChIKey

AYPOOQWQTQIRFW-ZRCGQRJVSA-N

Compound name

[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone

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]+	393.20604	196.1
[M+Na]+	415.18798	200.8
[M-H]-	391.19148	201.6
[M+NH4]+	410.23258	205.3
[M+K]+	431.16192	194.9
[M+H-H2O]+	375.19602	187.6
[M+HCOO]-	437.19696	209.7
[M+CH3COO]-	451.21261	219.8
[M+Na-2H]-	413.17343	191.1
[M]+	392.19821	193.4
[M]-	392.19931	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.20604

196.1

[M+Na]+

415.18798

200.8

[M-H]-

391.19148

201.6

[M+NH4]+

410.23258

205.3

[M+K]+

431.16192

194.9

[M+H-H2O]+

375.19602

187.6

[M+HCOO]-

437.19696

209.7

[M+CH3COO]-

451.21261

219.8

[M+Na-2H]-

413.17343

191.1

[M]+

392.19821

193.4

[M]-

392.19931

193.4

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

4-hydroxypanduratin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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