CID 636494

Dinklagin a

Structural Information

Molecular Formula
C25H26O4
SMILES
CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)C
InChI
InChI=1S/C25H26O4/c1-15(2)5-6-16-12-19-21(27)14-23(28-24(19)13-20(16)26)17-7-8-22-18(11-17)9-10-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1
InChIKey
XPMXYEFQBQWMEC-QHCPKHFHSA-N
Compound name
(2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

390.1831 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.190376 196.6
[M+Na]+ 413.172318 204.3
[M-H]- 389.175824 204.8
[M+NH4]+ 408.216923 208.9
[M+K]+ 429.146258 201.1
[M+H-H2O]+ 373.180360 187.6
[M+HCOO]- 435.181301 208.7
[M+CH3COO]- 449.196951 205.9
[M+Na-2H]- 411.157766 198.4
[M]+ 390.18255142 198.1
[M]- 390.18364858 198.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.