PubChemLite - 5-hydroxy-10-prenyl-7,8-dihydro-7,8-trans-dimethyl-4-phenyl-2h,6h-benzo[1,2-b:5,4-b']dipyran-2,6-dione (C25H24O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](OC2=C(C1=O)C(=C3C(=CC(=O)OC3=C2CC=C(C)C)C4=CC=CC=C4)O)C

InChI

InChI=1S/C25H24O5/c1-13(2)10-11-17-24-20(18(12-19(26)30-24)16-8-6-5-7-9-16)23(28)21-22(27)14(3)15(4)29-25(17)21/h5-10,12,14-15,28H,11H2,1-4H3/t14-,15-/m0/s1

InChIKey

LCHRCBXGRPWRBG-GJZGRUSLSA-N

Compound name

(7S,8S)-5-hydroxy-7,8-dimethyl-10-(3-methylbut-2-enyl)-4-phenyl-7,8-dihydropyrano[3,2-g]chromene-2,6-dione

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]+	405.16966	198.9
[M+Na]+	427.15160	208.3
[M-H]-	403.15510	208.0
[M+NH4]+	422.19620	209.0
[M+K]+	443.12554	205.1
[M+H-H2O]+	387.15964	189.8
[M+HCOO]-	449.16058	212.7
[M+CH3COO]-	463.17623	228.3
[M+Na-2H]-	425.13705	199.3
[M]+	404.16183	203.1
[M]-	404.16293	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.16966

198.9

[M+Na]+

427.15160

208.3

[M-H]-

403.15510

208.0

[M+NH4]+

422.19620

209.0

[M+K]+

443.12554

205.1

[M+H-H2O]+

387.15964

189.8

[M+HCOO]-

449.16058

212.7

[M+CH3COO]-

463.17623

228.3

[M+Na-2H]-

425.13705

199.3

[M]+

404.16183

203.1

[M]-

404.16293

203.1

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

5-hydroxy-10-prenyl-7,8-dihydro-7,8-trans-dimethyl-4-phenyl-2h,6h-benzo[1,2-b:5,4-b']dipyran-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe