CID 5254

Cis-and-trans-inophyllolide

Structural Information

Molecular Formula
C25H22O5
SMILES
CC1C(OC2=C(C1=O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C
InChI
InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3
InChIKey
YRHQANFINIANSK-UHFFFAOYSA-N
Compound name
10,10,16,17-tetramethyl-6-phenyl-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

1
References

21
Patents

402.14673 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15401 197.7
[M+Na]+ 425.13595 209.0
[M-H]- 401.13945 209.7
[M+NH4]+ 420.18055 209.9
[M+K]+ 441.10989 207.6
[M+H-H2O]+ 385.14399 187.1
[M+HCOO]- 447.14493 210.7
[M+CH3COO]- 461.16058 208.6
[M+Na-2H]- 423.12140 202.4
[M]+ 402.14618 202.9
[M]- 402.14728 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe