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]+ 399.143846 192.2
[M+Na]+ 421.125788 198.4
[M-H]- 397.129294 197.9
[M+NH4]+ 416.170393 210.4
[M+K]+ 437.099728 196.9
[M+H-H2O]+ 381.133830 187.8
[M+HCOO]- 443.134771 206.5
[M+CH3COO]- 457.150421 222.2
[M+Na-2H]- 419.111236 191.6
[M]+ 398.13602142 199.5
[M]- 398.13711858 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.