PubChemLite - Dorsmanin f (C25H28O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=C(C3=C1OC(C3)C(C)(C)O)O[C@@H](CC2=O)C4=CC(=C(C=C4)O)O)O)C

InChI

InChI=1S/C25H28O7/c1-12(2)5-7-14-22(29)21-18(28)11-19(13-6-8-16(26)17(27)9-13)31-24(21)15-10-20(25(3,4)30)32-23(14)15/h5-6,8-9,19-20,26-27,29-30H,7,10-11H2,1-4H3/t19-,20?/m0/s1

InChIKey

FMVFFMVMWVSZRC-XJDOXCRVSA-N

Compound name

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3,8,9-tetrahydrofuro[2,3-h]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]+	441.19078	206.4
[M+Na]+	463.17272	212.6
[M-H]-	439.17622	211.3
[M+NH4]+	458.21732	214.8
[M+K]+	479.14666	210.2
[M+H-H2O]+	423.18076	201.0
[M+HCOO]-	485.18170	213.6
[M+CH3COO]-	499.19735	228.2
[M+Na-2H]-	461.15817	204.5
[M]+	440.18295	208.3
[M]-	440.18405	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.19078

206.4

[M+Na]+

463.17272

212.6

[M-H]-

439.17622

211.3

[M+NH4]+

458.21732

214.8

[M+K]+

479.14666

210.2

[M+H-H2O]+

423.18076

201.0

[M+HCOO]-

485.18170

213.6

[M+CH3COO]-

499.19735

228.2

[M+Na-2H]-

461.15817

204.5

[M]+

440.18295

208.3

[M]-

440.18405

208.3

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

Dorsmanin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe