CID 15291301

Brevicornin

Structural Information

Molecular Formula
C22H24O7
SMILES
CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)OC
InChI
InChI=1S/C22H24O7/c1-22(2,28-4)10-9-14-15(23)11-16(24)17-18(25)19(26)20(29-21(14)17)12-5-7-13(27-3)8-6-12/h5-8,11,23-24,26H,9-10H2,1-4H3
InChIKey
YUCRNUHJPUHOKK-UHFFFAOYSA-N
Compound name
3,5,7-trihydroxy-8-(3-methoxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

400.1522 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15948 194.5
[M+Na]+ 423.14142 203.3
[M-H]- 399.14492 200.0
[M+NH4]+ 418.18602 203.8
[M+K]+ 439.11536 201.2
[M+H-H2O]+ 383.14946 186.4
[M+HCOO]- 445.15040 209.8
[M+CH3COO]- 459.16605 220.6
[M+Na-2H]- 421.12687 197.4
[M]+ 400.15165 201.8
[M]- 400.15275 201.8
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