CID 479498

52387-15-2

Structural Information

Molecular Formula
C21H24O6
SMILES
CCC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
InChI
InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12?,17-/m1/s1
InChIKey
ODQATBANLZCROD-RGUGMKFQSA-N
Compound name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

372.1573 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 186.5
[M+Na]+ 395.14652 195.6
[M+NH4]+ 390.19112 190.1
[M+K]+ 411.12046 192.3
[M-H]- 371.15002 184.8
[M+Na-2H]- 393.13197 186.1
[M]+ 372.15675 186.8
[M]- 372.15785 186.8
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