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

4
Patents

388.1522 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.159476 190.6
[M+Na]+ 411.141418 197.8
[M-H]- 387.144924 196.4
[M+NH4]+ 406.186023 202.6
[M+K]+ 427.115358 198.5
[M+H-H2O]+ 371.149460 184.7
[M+HCOO]- 433.150401 206.4
[M+CH3COO]- 447.166051 219.3
[M+Na-2H]- 409.126866 194.1
[M]+ 388.15165142 201.2
[M]- 388.15274858 201.2
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