CID 453651

4'-leucylavarone

Structural Information

Molecular Formula
C27H39NO4
SMILES
CC1CCC2(C([C@]1(C)CC3=CC(=O)C(=CC3=O)NC(CC(C)C)C(=O)O)CCC=C2C)C
InChI
InChI=1S/C27H39NO4/c1-16(2)12-21(25(31)32)28-20-14-22(29)19(13-23(20)30)15-27(6)18(4)10-11-26(5)17(3)8-7-9-24(26)27/h8,13-14,16,18,21,24,28H,7,9-12,15H2,1-6H3,(H,31,32)/t18?,21?,24?,26?,27-/m1/s1
InChIKey
KFDPNWRDMHMPJZ-XSIUSMDVSA-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]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.2879 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.29518 206.6
[M+Na]+ 464.27712 209.6
[M-H]- 440.28062 211.0
[M+NH4]+ 459.32172 219.9
[M+K]+ 480.25106 206.1
[M+H-H2O]+ 424.28516 200.0
[M+HCOO]- 486.28610 216.5
[M+CH3COO]- 500.30175 238.3
[M+Na-2H]- 462.26257 201.9
[M]+ 441.28735 204.3
[M]- 441.28845 204.3
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.