CID 393371

Nsc695179

Structural Information

Molecular Formula
C25H16O9
SMILES
COC(=O)C1=CC2=C3C4C5=C(C=C(C=C5OC3=C1)C(=O)OC)OC6=C4C(=CC(=C6)C(=O)OC)O2
InChI
InChI=1S/C25H16O9/c1-29-23(26)10-4-13-19-14(5-10)33-16-7-12(25(28)31-3)9-18-21(16)22(19)20-15(32-13)6-11(24(27)30-2)8-17(20)34-18/h4-9,22H,1-3H3
InChIKey
LEVKJIAVSWAYIO-UHFFFAOYSA-N
Compound name
trimethyl 8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.07944 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08672 202.9
[M+Na]+ 483.06866 208.5
[M-H]- 459.07216 209.3
[M+NH4]+ 478.11326 211.8
[M+K]+ 499.04260 211.8
[M+H-H2O]+ 443.07670 191.6
[M+HCOO]- 505.07764 209.5
[M+CH3COO]- 519.09329 210.8
[M+Na-2H]- 481.05411 208.8
[M]+ 460.07889 215.1
[M]- 460.07999 215.1
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.