CID 387774

Nsc681847

Structural Information

Molecular Formula
C19H18O5
SMILES
C[C@@H]1[C@H](OC2=C(C1=O)C3=C(C=CC(=O)O3)C4=C2C=CC(O4)(C)C)C
InChI
InChI=1S/C19H18O5/c1-9-10(2)22-17-12-7-8-19(3,4)24-16(12)11-5-6-13(20)23-18(11)14(17)15(9)21/h5-10H,1-4H3/t9-,10-/m1/s1
InChIKey
NQCKFZCWANJGBG-NXEZZACHSA-N
Compound name
(16R,17R)-10,10,16,17-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.11542 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 172.8
[M+Na]+ 349.10464 184.8
[M-H]- 325.10814 182.1
[M+NH4]+ 344.14924 188.8
[M+K]+ 365.07858 184.5
[M+H-H2O]+ 309.11268 165.0
[M+HCOO]- 371.11362 186.9
[M+CH3COO]- 385.12927 185.5
[M+Na-2H]- 347.09009 180.1
[M]+ 326.11487 178.7
[M]- 326.11597 178.7
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.