CID 6483647

Panduratin c

Structural Information

Molecular Formula
C26H30O5
SMILES
CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2OC)O)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C26H30O5/c1-15(2)5-11-20-16(3)6-12-21(17-7-9-18(27)10-8-17)24(20)26(30)25-22(29)13-19(28)14-23(25)31-4/h5-10,13-14,20-21,24,27-29H,11-12H2,1-4H3/t20-,21+,24-/m1/s1
InChIKey
UDUSGBMXZRNBJM-ZFGGDYGUSA-N
Compound name
(2,4-dihydroxy-6-methoxyphenyl)-[(1R,2S,6R)-6-(4-hydroxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

422.20932 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21660 203.1
[M+Na]+ 445.19854 208.0
[M-H]- 421.20204 208.8
[M+NH4]+ 440.24314 211.2
[M+K]+ 461.17248 202.8
[M+H-H2O]+ 405.20658 194.4
[M+HCOO]- 467.20752 216.4
[M+CH3COO]- 481.22317 226.4
[M+Na-2H]- 443.18399 197.0
[M]+ 422.20877 202.6
[M]- 422.20987 202.6
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.