CID 10936790

Brosimacutin c

Structural Information

Molecular Formula
C20H22O5
SMILES
CC(C)(CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C20H22O5/c1-20(2,24)10-9-15-16(22)8-7-14-17(23)11-18(25-19(14)15)12-3-5-13(21)6-4-12/h3-8,18,21-22,24H,9-11H2,1-2H3
InChIKey
RFBOXBGSYTWSBN-UHFFFAOYSA-N
Compound name
7-hydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

342.14673 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 180.6
[M+Na]+ 365.13595 187.3
[M-H]- 341.13945 185.0
[M+NH4]+ 360.18055 191.9
[M+K]+ 381.10989 183.9
[M+H-H2O]+ 325.14399 173.5
[M+HCOO]- 387.14493 193.7
[M+CH3COO]- 401.16058 207.9
[M+Na-2H]- 363.12140 183.8
[M]+ 342.14618 180.9
[M]- 342.14728 180.9
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