PubChemLite - 3,4-dihydroxyrottlerin (C30H28O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O

InChI

InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+

InChIKey

LXWIYZXWHIMUOX-SOFGYWHQSA-N

Compound name

(E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-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]+	549.17558	231.4
[M+Na]+	571.15752	238.2
[M-H]-	547.16102	235.1
[M+NH4]+	566.20212	233.4
[M+K]+	587.13146	236.6
[M+H-H2O]+	531.16556	222.6
[M+HCOO]-	593.16650	237.5
[M+CH3COO]-	607.18215	248.3
[M+Na-2H]-	569.14297	225.7
[M]+	548.16775	235.3
[M]-	548.16885	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.17558

231.4

[M+Na]+

571.15752

238.2

[M-H]-

547.16102

235.1

[M+NH4]+

566.20212

233.4

[M+K]+

587.13146

236.6

[M+H-H2O]+

531.16556

222.6

[M+HCOO]-

593.16650

237.5

[M+CH3COO]-

607.18215

248.3

[M+Na-2H]-

569.14297

225.7

[M]+

548.16775

235.3

[M]-

548.16885

235.3

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

3,4-dihydroxyrottlerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe