PubChemLite - Be 12406a (C25H24O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C3C(=C4C(=C2)C5=C(C=C(C=C5OC)C)C(=O)O4)C=CC=C3O)O)O)O

InChI

InChI=1S/C25H24O9/c1-10-7-14-18(16(8-10)31-3)13-9-17(33-25-22(29)21(28)20(27)11(2)32-25)19-12(5-4-6-15(19)26)23(13)34-24(14)30/h4-9,11,20-22,25-29H,1-3H3/t11-,20-,21+,22+,25-/m0/s1

InChIKey

FBBYGEDAGNDLMC-XNDKCNAWSA-N

Compound name

1-hydroxy-10-methoxy-8-methyl-12-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynaphtho[1,2-c]isochromen-6-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]+	469.14931	210.7
[M+Na]+	491.13125	220.2
[M-H]-	467.13475	217.7
[M+NH4]+	486.17585	217.0
[M+K]+	507.10519	219.7
[M+H-H2O]+	451.13929	200.7
[M+HCOO]-	513.14023	220.0
[M+CH3COO]-	527.15588	218.9
[M+Na-2H]-	489.11670	212.5
[M]+	468.14148	217.5
[M]-	468.14258	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.14931

210.7

[M+Na]+

491.13125

220.2

[M-H]-

467.13475

217.7

[M+NH4]+

486.17585

217.0

[M+K]+

507.10519

219.7

[M+H-H2O]+

451.13929

200.7

[M+HCOO]-

513.14023

220.0

[M+CH3COO]-

527.15588

218.9

[M+Na-2H]-

489.11670

212.5

[M]+

468.14148

217.5

[M]-

468.14258

217.5

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

Be 12406a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe