PubChemLite - Albanin f (C40H36O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O

InChI

InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3

InChIKey

APPXYONGBIXGRO-UHFFFAOYSA-N

Compound name

8-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-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]+	693.23305	253.5
[M+Na]+	715.21499	256.2
[M+NH4]+	710.25959	255.2
[M+K]+	731.18893	259.4
[M-H]-	691.21849	249.9
[M+Na-2H]-	713.20044	273.5
[M]+	692.22522	253.5
[M]-	692.22632	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.23305

253.5

[M+Na]+

715.21499

256.2

[M+NH4]+

710.25959

255.2

[M+K]+

731.18893

259.4

[M-H]-

691.21849

249.9

[M+Na-2H]-

713.20044

273.5

[M]+

692.22522

253.5

[M]-

692.22632

253.5

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

Albanin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe