CID 10429346

(2-methylbutyryl)shikonin

Structural Information

Molecular Formula
C21H24O6
SMILES
CCC(C)C(=O)OC(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
InChIKey
ODQATBANLZCROD-UHFFFAOYSA-N
Compound name
[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

57
Patents

372.1573 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.164576 184.9
[M+Na]+ 395.146518 190.6
[M-H]- 371.150024 186.4
[M+NH4]+ 390.191123 197.0
[M+K]+ 411.120458 187.7
[M+H-H2O]+ 355.154560 178.7
[M+HCOO]- 417.155501 198.6
[M+CH3COO]- 431.171151 218.4
[M+Na-2H]- 393.131966 180.6
[M]+ 372.15675142 188.0
[M]- 372.15784858 188.0
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

patents stripe