CID 453649

4'-alanylavarone

Structural Information

Molecular Formula
C24H33NO4
SMILES
CC1CCC2(C([C@]1(C)CC3=CC(=O)C(=CC3=O)NC(C)C(=O)O)CCC=C2C)C
InChI
InChI=1S/C24H33NO4/c1-14-7-6-8-21-23(14,4)10-9-15(2)24(21,5)13-17-11-20(27)18(12-19(17)26)25-16(3)22(28)29/h7,11-12,15-16,21,25H,6,8-10,13H2,1-5H3,(H,28,29)/t15?,16?,21?,23?,24-/m1/s1
InChIKey
IVKXCFKRBRWRDF-ZYMULKCESA-N
Compound name
2-[[4-[[(1R)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.24097 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.24825 194.6
[M+Na]+ 422.23019 199.2
[M-H]- 398.23369 199.6
[M+NH4]+ 417.27479 209.8
[M+K]+ 438.20413 195.6
[M+H-H2O]+ 382.23823 188.1
[M+HCOO]- 444.23917 206.6
[M+CH3COO]- 458.25482 228.6
[M+Na-2H]- 420.21564 192.4
[M]+ 399.24042 191.9
[M]- 399.24152 191.9
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.