CID 479499

24502-79-2

Structural Information

Molecular Formula
C21H22O6
SMILES
CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
InChI
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
InChIKey
BATBOVZTQBLKIL-QGZVFWFLSA-N
Compound name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

223
Patents

370.14163 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 183.4
[M+Na]+ 393.13085 189.5
[M-H]- 369.13435 185.0
[M+NH4]+ 388.17545 195.5
[M+K]+ 409.10479 185.9
[M+H-H2O]+ 353.13889 177.3
[M+HCOO]- 415.13983 197.3
[M+CH3COO]- 429.15548 217.0
[M+Na-2H]- 391.11630 179.2
[M]+ 370.14108 185.7
[M]- 370.14218 185.7
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