PubChemLite - Dorsmanin j (C25H28O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H28O6/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,7,9-10,12H2,1-4H3/t20-/m0/s1

InChIKey

LXBLJHYLZRJNSA-FQEVSTJZSA-N

Compound name

(8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[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]+	425.19588	204.0
[M+Na]+	447.17782	211.1
[M-H]-	423.18132	209.7
[M+NH4]+	442.22242	213.7
[M+K]+	463.15176	208.4
[M+H-H2O]+	407.18586	195.9
[M+HCOO]-	469.18680	211.7
[M+CH3COO]-	483.20245	227.5
[M+Na-2H]-	445.16327	203.4
[M]+	424.18805	204.7
[M]-	424.18915	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

204.0

[M+Na]+

447.17782

211.1

[M-H]-

423.18132

209.7

[M+NH4]+

442.22242

213.7

[M+K]+

463.15176

208.4

[M+H-H2O]+

407.18586

195.9

[M+HCOO]-

469.18680

211.7

[M+CH3COO]-

483.20245

227.5

[M+Na-2H]-

445.16327

203.4

[M]+

424.18805

204.7

[M]-

424.18915

204.7

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

Dorsmanin j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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