CID 5489401

Crotalarin

Structural Information

Molecular Formula
C20H18O5
SMILES
CC1(CCC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
InChIKey
XIQJWMALSPXBMN-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

338.11542 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12270 177.8
[M+Na]+ 361.10464 188.3
[M-H]- 337.10814 186.1
[M+NH4]+ 356.14924 191.8
[M+K]+ 377.07858 185.9
[M+H-H2O]+ 321.11268 169.6
[M+HCOO]- 383.11362 192.7
[M+CH3COO]- 397.12927 189.2
[M+Na-2H]- 359.09009 184.2
[M]+ 338.11487 180.5
[M]- 338.11597 180.5
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