CID 56776191

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

Structural Information

Molecular Formula
C21H24O7
SMILES
CC(C)CC(=O)OC(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C(C)(C)O
InChI
InChI=1S/C21H24O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-8,10,12,15,24H,9,11H2,1-4H3
InChIKey
AEXJMQYVIPHZDJ-UHFFFAOYSA-N
Compound name
[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

388.1522 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15948 187.3
[M+Na]+ 411.14142 198.1
[M+NH4]+ 406.18602 192.0
[M+K]+ 427.11536 197.2
[M-H]- 387.14492 189.0
[M+Na-2H]- 409.12687 188.3
[M]+ 388.15165 189.2
[M]- 388.15275 189.2
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