PubChemLite - Dorsmanin i (C25H26O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1O[C@@H](CC3=O)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C25H26O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1

InChIKey

MUADCOGGQPLCBH-FQEVSTJZSA-N

Compound name

(8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-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]+	423.18022	203.3
[M+Na]+	445.16216	211.4
[M-H]-	421.16566	209.5
[M+NH4]+	440.20676	213.2
[M+K]+	461.13610	208.7
[M+H-H2O]+	405.17020	195.1
[M+HCOO]-	467.17114	212.5
[M+CH3COO]-	481.18679	227.1
[M+Na-2H]-	443.14761	203.6
[M]+	422.17239	205.4
[M]-	422.17349	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18022

203.3

[M+Na]+

445.16216

211.4

[M-H]-

421.16566

209.5

[M+NH4]+

440.20676

213.2

[M+K]+

461.13610

208.7

[M+H-H2O]+

405.17020

195.1

[M+HCOO]-

467.17114

212.5

[M+CH3COO]-

481.18679

227.1

[M+Na-2H]-

443.14761

203.6

[M]+

422.17239

205.4

[M]-

422.17349

205.4

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

Dorsmanin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe