CID 15895373

Agrandol

Structural Information

Molecular Formula
C21H22O5
SMILES
CC(=CCC1=C(C(=C(C2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O)OC)O)C
InChI
InChI=1S/C21H22O5/c1-12(2)9-10-14-18(23)21(25-3)19(24)17-15(22)11-16(26-20(14)17)13-7-5-4-6-8-13/h4-9,16,23-24H,10-11H2,1-3H3/t16-/m0/s1
InChIKey
DPWCTCFTFSFYCZ-INIZCTEOSA-N
Compound name
(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.14673 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.154006 183.8
[M+Na]+ 377.135948 191.2
[M-H]- 353.139454 189.6
[M+NH4]+ 372.180553 195.5
[M+K]+ 393.109888 187.7
[M+H-H2O]+ 337.143990 176.0
[M+HCOO]- 399.144931 198.9
[M+CH3COO]- 413.160581 213.5
[M+Na-2H]- 375.121396 184.0
[M]+ 354.14618142 185.7
[M]- 354.14727858 185.7
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.