CID 389004

Murrangatin diacetate

Structural Information

Molecular Formula
C19H20O7
SMILES
CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C19H20O7/c1-10(2)17(24-11(3)20)19(25-12(4)21)16-14(23-5)8-6-13-7-9-15(22)26-18(13)16/h6-9,17,19H,1H2,2-5H3
InChIKey
UXEHZTFFWWQEAU-UHFFFAOYSA-N
Compound name
[2-acetyloxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1209 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 178.9
[M+Na]+ 383.11012 185.3
[M-H]- 359.11362 184.0
[M+NH4]+ 378.15472 191.0
[M+K]+ 399.08406 186.1
[M+H-H2O]+ 343.11816 171.6
[M+HCOO]- 405.11910 196.2
[M+CH3COO]- 419.13475 217.4
[M+Na-2H]- 381.09557 178.6
[M]+ 360.12035 187.0
[M]- 360.12145 187.0
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

No patent data available for this compound.