CID 42608071

Mundulea flavanone b

Structural Information

Molecular Formula
C21H22O5
SMILES
CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)OC)C
InChI
InChI=1S/C21H22O5/c1-12(2)4-9-15-19(25-3)11-17(24)20-16(23)10-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,11,18,22,24H,9-10H2,1-3H3/t18-/m0/s1
InChIKey
OWTSKJPRWFIYHU-SFHVURJKSA-N
Compound name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
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

patents stripe