CID 373278

Nsc649430

Structural Information

Molecular Formula
C21H20O6
SMILES
CC1=C(C2=CC=CC=C2C1=O)C34CCC(O3)(C(=C4C(=O)OC)C(=O)OC)C
InChI
InChI=1S/C21H20O6/c1-11-14(12-7-5-6-8-13(12)17(11)22)21-10-9-20(2,27-21)15(18(23)25-3)16(21)19(24)26-4/h5-8H,9-10H2,1-4H3
InChIKey
JAYRJXXDWWDZEB-UHFFFAOYSA-N
Compound name
dimethyl 1-methyl-4-(2-methyl-3-oxoinden-1-yl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.12598 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13326 183.8
[M+Na]+ 391.11520 194.0
[M-H]- 367.11870 193.1
[M+NH4]+ 386.15980 207.0
[M+K]+ 407.08914 192.0
[M+H-H2O]+ 351.12324 181.5
[M+HCOO]- 413.12418 203.0
[M+CH3COO]- 427.13983 216.2
[M+Na-2H]- 389.10065 183.9
[M]+ 368.12543 192.8
[M]- 368.12653 192.8
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.