PubChemLite - Eriosemaone c (C31H30O8)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=CC3=C1O[C@@H](CC3=O)C4=C(C(=CC(=C4O)O)C5=C(C=C(C=C5)O)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C31H30O8/c1-15(2)5-7-19-29-16(9-10-31(3,4)39-29)11-21-23(34)14-25(38-30(19)21)26-27(36)20(13-24(35)28(26)37)18-8-6-17(32)12-22(18)33/h5-6,8-13,25,32-33,35-37H,7,14H2,1-4H3/t25-/m0/s1

InChIKey

XFFLLCTVQRLAND-VWLOTQADSA-N

Compound name

(8S)-8-[3-(2,4-dihydroxyphenyl)-2,5,6-trihydroxyphenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-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]+	531.20138	232.9
[M+Na]+	553.18332	240.0
[M-H]-	529.18682	239.8
[M+NH4]+	548.22792	236.5
[M+K]+	569.15726	237.8
[M+H-H2O]+	513.19136	222.6
[M+HCOO]-	575.19230	237.9
[M+CH3COO]-	589.20795	247.0
[M+Na-2H]-	551.16877	229.8
[M]+	530.19355	235.0
[M]-	530.19465	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.20138

232.9

[M+Na]+

553.18332

240.0

[M-H]-

529.18682

239.8

[M+NH4]+

548.22792

236.5

[M+K]+

569.15726

237.8

[M+H-H2O]+

513.19136

222.6

[M+HCOO]-

575.19230

237.9

[M+CH3COO]-

589.20795

247.0

[M+Na-2H]-

551.16877

229.8

[M]+

530.19355

235.0

[M]-

530.19465

235.0

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

Eriosemaone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe