CID 379166

Nsc663578

Structural Information

Molecular Formula
C21H22O7
SMILES
COC(=O)C1=C(C2(CC(C1O2)C3=CC=CC=C3CC=C)C(=O)OC)C(=O)OC
InChI
InChI=1S/C21H22O7/c1-5-8-12-9-6-7-10-13(12)14-11-21(20(24)27-4)16(19(23)26-3)15(17(14)28-21)18(22)25-2/h5-7,9-10,14,17H,1,8,11H2,2-4H3
InChIKey
ZYTMKFVHWPBEFI-UHFFFAOYSA-N
Compound name
trimethyl 5-(2-prop-2-enylphenyl)-7-oxabicyclo[2.2.1]hept-2-ene-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13657 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14385 188.9
[M+Na]+ 409.12579 196.0
[M-H]- 385.12929 196.1
[M+NH4]+ 404.17039 206.3
[M+K]+ 425.09973 195.3
[M+H-H2O]+ 369.13383 184.7
[M+HCOO]- 431.13477 207.2
[M+CH3COO]- 445.15042 219.0
[M+Na-2H]- 407.11124 187.5
[M]+ 386.13602 197.7
[M]- 386.13712 197.7
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.