CID 44260056

Thymusin 6-isobutyrate

Structural Information

Molecular Formula
C21H20O8
SMILES
CC(C)C(=O)OC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC
InChI
InChI=1S/C21H20O8/c1-10(2)21(25)29-18-16(24)15-13(23)9-14(11-5-7-12(22)8-6-11)28-17(15)19(26-3)20(18)27-4/h5-10,22,24H,1-4H3
InChIKey
PIZGDKARXAJXIJ-UHFFFAOYSA-N
Compound name
[5-hydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxy-4-oxochromen-6-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1158 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12308 189.8
[M+Na]+ 423.10502 198.7
[M-H]- 399.10852 196.8
[M+NH4]+ 418.14962 199.5
[M+K]+ 439.07896 198.4
[M+H-H2O]+ 383.11306 181.2
[M+HCOO]- 445.11400 207.1
[M+CH3COO]- 459.12965 222.3
[M+Na-2H]- 421.09047 190.5
[M]+ 400.11525 198.6
[M]- 400.11635 198.6
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

No patent data available for this compound.