CID 479500

Isobutyrylshikonin

Structural Information

Molecular Formula
C20H22O6
SMILES
CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
InChI
InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1
InChIKey
BVRYLTBIGIAADD-MRXNPFEDSA-N
Compound name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

502
Patents

358.14163 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 180.2
[M+Na]+ 381.13085 186.4
[M-H]- 357.13435 181.9
[M+NH4]+ 376.17545 192.9
[M+K]+ 397.10479 183.7
[M+H-H2O]+ 341.13889 174.2
[M+HCOO]- 403.13983 194.3
[M+CH3COO]- 417.15548 215.5
[M+Na-2H]- 379.11630 176.5
[M]+ 358.14108 183.0
[M]- 358.14218 183.0
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