PubChemLite - Aspulvinone h(1-) (C27H28O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1)/C=C\2/C(=C(C(=O)O2)C3=CC(=C(C=C3)O)CC=C(C)C)O)O)C

InChI

InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-

InChIKey

LFDYHAWYVIBCDT-OYKKKHCWSA-N

Compound name

(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-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]+	433.20094	207.6
[M+Na]+	455.18288	213.9
[M-H]-	431.18638	214.6
[M+NH4]+	450.22748	216.2
[M+K]+	471.15682	207.8
[M+H-H2O]+	415.19092	200.2
[M+HCOO]-	477.19186	222.4
[M+CH3COO]-	491.20751	226.4
[M+Na-2H]-	453.16833	200.3
[M]+	432.19311	208.9
[M]-	432.19421	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20094

207.6

[M+Na]+

455.18288

213.9

[M-H]-

431.18638

214.6

[M+NH4]+

450.22748

216.2

[M+K]+

471.15682

207.8

[M+H-H2O]+

415.19092

200.2

[M+HCOO]-

477.19186

222.4

[M+CH3COO]-

491.20751

226.4

[M+Na-2H]-

453.16833

200.3

[M]+

432.19311

208.9

[M]-

432.19421

208.9

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

Aspulvinone h(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe