CID 181448

Aspidin pb

Structural Information

Molecular Formula
C24H30O8
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CC)(C)C)O)O)C)OC
InChI
InChI=1S/C24H30O8/c1-7-9-15(26)16-19(28)12(18(27)11(3)21(16)32-6)10-13-20(29)17(14(25)8-2)23(31)24(4,5)22(13)30/h27-30H,7-10H2,1-6H3
InChIKey
VVTPVUMYNQURDS-UHFFFAOYSA-N
Compound name
4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

446.19406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.201336 198.9
[M+Na]+ 469.183278 207.0
[M-H]- 445.186784 201.4
[M+NH4]+ 464.227883 208.4
[M+K]+ 485.157218 204.6
[M+H-H2O]+ 429.191320 193.1
[M+HCOO]- 491.192261 212.0
[M+CH3COO]- 505.207911 232.8
[M+Na-2H]- 467.168726 192.7
[M]+ 446.19351142 205.6
[M]- 446.19460858 205.6
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