CID 10970379

Brosimacutin a

Structural Information

Molecular Formula
C20H22O6
SMILES
CC(C)(C(CC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O)O
InChI
InChI=1S/C20H22O6/c1-20(2,25)18(24)9-14-15(22)8-7-13-16(23)10-17(26-19(13)14)11-3-5-12(21)6-4-11/h3-8,17-18,21-22,24-25H,9-10H2,1-2H3/t17-,18?/m0/s1
InChIKey
MCDSHLATEYMKDN-ZENAZSQFSA-N
Compound name
(2S)-8-(2,3-dihydroxy-3-methylbutyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.14163 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 183.0
[M+Na]+ 381.13085 188.7
[M-H]- 357.13435 186.0
[M+NH4]+ 376.17545 192.7
[M+K]+ 397.10479 185.9
[M+H-H2O]+ 341.13889 176.1
[M+HCOO]- 403.13983 193.7
[M+CH3COO]- 417.15548 209.2
[M+Na-2H]- 379.11630 184.9
[M]+ 358.14108 182.4
[M]- 358.14218 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.