PubChemLite - Macarangaflavanone b (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)C

InChI

InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-12,22,26-27,29H,7,9,13H2,1-4H3/t22-/m0/s1

InChIKey

WNEAAJKGMLICIY-QFIPXVFZSA-N

Compound name

(2S)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-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	200.8
[M+Na]+	431.18288	206.8
[M-H]-	407.18638	204.9
[M+NH4]+	426.22748	209.6
[M+K]+	447.15682	202.0
[M+H-H2O]+	391.19092	193.1
[M+HCOO]-	453.19186	212.1
[M+CH3COO]-	467.20751	224.4
[M+Na-2H]-	429.16833	196.7
[M]+	408.19311	201.3
[M]-	408.19421	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20094

200.8

[M+Na]+

431.18288

206.8

[M-H]-

407.18638

204.9

[M+NH4]+

426.22748

209.6

[M+K]+

447.15682

202.0

[M+H-H2O]+

391.19092

193.1

[M+HCOO]-

453.19186

212.1

[M+CH3COO]-

467.20751

224.4

[M+Na-2H]-

429.16833

196.7

[M]+

408.19311

201.3

[M]-

408.19421

201.3

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

Macarangaflavanone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe