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: 5
Patents: 386.13657 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	387.143846	189.5
[M+Na]+	409.125788	197.1
[M-H]-	385.129294	195.4
[M+NH4]+	404.170393	201.6
[M+K]+	425.099728	197.2
[M+H-H2O]+	369.133830	183.7
[M+HCOO]-	431.134771	205.5
[M+CH3COO]-	445.150421	218.0
[M+Na-2H]-	407.111236	193.1
[M]+	386.13602142	199.3
[M]-	386.13711858	199.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe