CID 15559270

Flemingin a

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(C=CC2=C(C(=CC(=C2O1)O)C(=O)/C=C/C3=CC=CC=C3O)O)C)C

InChI

InChI=1S/C25H26O5/c1-16(2)7-6-13-25(3)14-12-18-23(29)19(15-22(28)24(18)30-25)21(27)11-10-17-8-4-5-9-20(17)26/h4-5,7-12,14-15,26,28-29H,6,13H2,1-3H3/b11-10+

InChIKey

TWPVTOUKFXVBKI-ZHACJKMWSA-N

Compound name

(E)-1-[5,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 5
Patents: 406.178 Da
Monoisotopic Mass: 6.1
XlogP (predicted)

Profile

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]+	407.18528	200.0
[M+Na]+	429.16722	206.3
[M-H]-	405.17072	204.1
[M+NH4]+	424.21182	210.5
[M+K]+	445.14116	201.4
[M+H-H2O]+	389.17526	192.3
[M+HCOO]-	451.17620	212.7
[M+CH3COO]-	465.19185	220.6
[M+Na-2H]-	427.15267	199.4
[M]+	406.17745	201.4
[M]-	406.17855	201.4

Literature stripe

Patent stripe