CID 379167

Nsc663579

Structural Information

Molecular Formula
C22H22O7
SMILES
COC(=O)C1=C(C23C(CCC4=CC=CC=C42)C(C1O3)C(=O)OCC=C)C(=O)OC
InChI
InChI=1S/C22H22O7/c1-4-11-28-20(24)15-14-10-9-12-7-5-6-8-13(12)22(14)17(21(25)27-3)16(18(15)29-22)19(23)26-2/h4-8,14-15,18H,1,9-11H2,2-3H3
InChIKey
RGWUSULOYBHXHZ-UHFFFAOYSA-N
Compound name
13-O,14-O-dimethyl 11-O-prop-2-enyl 15-oxatetracyclo[10.2.1.01,10.02,7]pentadeca-2,4,6,13-tetraene-11,13,14-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13657 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14385 192.2
[M+Na]+ 421.12579 198.4
[M-H]- 397.12929 197.9
[M+NH4]+ 416.17039 210.4
[M+K]+ 437.09973 196.9
[M+H-H2O]+ 381.13383 187.8
[M+HCOO]- 443.13477 206.5
[M+CH3COO]- 457.15042 222.2
[M+Na-2H]- 419.11124 191.6
[M]+ 398.13602 199.5
[M]- 398.13712 199.5
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.