PubChemLite - Kushenol a (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C(=C)C)C

InChI

InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1

InChIKey

OGBMVWVBHWHRGD-MWTRTKDXSA-N

Compound name

(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

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]+	409.20094	200.0
[M+Na]+	431.18288	211.4
[M+NH4]+	426.22748	204.7
[M+K]+	447.15682	206.2
[M-H]-	407.18638	202.9
[M+Na-2H]-	429.16833	201.4
[M]+	408.19311	202.2
[M]-	408.19421	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20094

200.0

[M+Na]+

431.18288

211.4

[M+NH4]+

426.22748

204.7

[M+K]+

447.15682

206.2

[M-H]-

407.18638

202.9

[M+Na-2H]-

429.16833

201.4

[M]+

408.19311

202.2

[M]-

408.19421

202.2

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

Kushenol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe