CID 53495985

(r)-byakangelicinn 2'-(3-methylbutanoate)

Structural Information

Molecular Formula
C22H26O8
SMILES
CC(C)CC(=O)OC(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C(C)(C)O
InChI
InChI=1S/C22H26O8/c1-12(2)10-17(24)29-15(22(3,4)25)11-28-21-19-14(8-9-27-19)18(26-5)13-6-7-16(23)30-20(13)21/h6-9,12,15,25H,10-11H2,1-5H3
InChIKey
BMKRDVAEOSDNPJ-UHFFFAOYSA-N
Compound name
[3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

418.16278 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17006 197.5
[M+Na]+ 441.15200 204.7
[M-H]- 417.15550 203.4
[M+NH4]+ 436.19660 208.3
[M+K]+ 457.12594 206.2
[M+H-H2O]+ 401.16004 191.4
[M+HCOO]- 463.16098 213.0
[M+CH3COO]- 477.17663 225.9
[M+Na-2H]- 439.13745 200.2
[M]+ 418.16223 210.2
[M]- 418.16333 210.2
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