CID 479502

Beta-hydroxyisovalerylshikonin

Structural Information

Molecular Formula
C21H24O7
SMILES
CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C
InChI
InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1
InChIKey
MXANJRGHSFELEJ-MRXNPFEDSA-N
Compound name
[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

252
Patents

388.1522 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.159476 187.5
[M+Na]+ 411.141418 193.1
[M-H]- 387.144924 187.8
[M+NH4]+ 406.186023 198.2
[M+K]+ 427.115358 190.4
[M+H-H2O]+ 371.149460 181.9
[M+HCOO]- 433.150401 199.3
[M+CH3COO]- 447.166051 218.0
[M+Na-2H]- 409.126866 185.5
[M]+ 388.15165142 190.4
[M]- 388.15274858 190.4
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