CID 78173139

(r)-heraclenol 2'-(3-methyl-2-butenoate)

Structural Information

Molecular Formula
C21H22O7
SMILES
CC(=CC(=O)OC(COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C(C)(C)O)C
InChI
InChI=1S/C21H22O7/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/h5-10,15,24H,11H2,1-4H3
InChIKey
YFMSPAAEUUQLDI-UHFFFAOYSA-N
Compound name
[3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

386.13657 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 189.5
[M+Na]+ 409.12579 197.1
[M-H]- 385.12929 195.4
[M+NH4]+ 404.17039 201.6
[M+K]+ 425.09973 197.2
[M+H-H2O]+ 369.13383 183.7
[M+HCOO]- 431.13477 205.5
[M+CH3COO]- 445.15042 218.0
[M+Na-2H]- 407.11124 193.1
[M]+ 386.13602 199.3
[M]- 386.13712 199.3
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