PubChemLite - Macarangaflavanone a (C25H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCCC/C(=C/C1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C

InChI

InChI=1S/C25H28O5/c1-15(2)6-4-5-7-16(3)10-18-11-17(8-9-20(18)27)23-14-22(29)25-21(28)12-19(26)13-24(25)30-23/h6,8-13,23,26-28H,4-5,7,14H2,1-3H3/b16-10+/t23-/m0/s1

InChIKey

BYNSAEDEZFVSHZ-MVLVPLOLSA-N

Compound name

(2S)-2-[3-[(1E)-2,7-dimethylocta-1,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-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	201.0
[M+Na]+	431.18288	206.2
[M-H]-	407.18638	204.7
[M+NH4]+	426.22748	209.6
[M+K]+	447.15682	201.1
[M+H-H2O]+	391.19092	193.0
[M+HCOO]-	453.19186	212.4
[M+CH3COO]-	467.20751	222.9
[M+Na-2H]-	429.16833	197.5
[M]+	408.19311	201.0
[M]-	408.19421	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.20094

201.0

[M+Na]+

431.18288

206.2

[M-H]-

407.18638

204.7

[M+NH4]+

426.22748

209.6

[M+K]+

447.15682

201.1

[M+H-H2O]+

391.19092

193.0

[M+HCOO]-

453.19186

212.4

[M+CH3COO]-

467.20751

222.9

[M+Na-2H]-

429.16833

197.5

[M]+

408.19311

201.0

[M]-

408.19421

201.0

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

Macarangaflavanone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe