CID 6444323

Pyrenophorin

Structural Information

Molecular Formula
C16H20O6
SMILES
C[C@H]1OC(=O)/C=C\C(=O)CC[C@H](OC(=O)/C=C\C(=O)CC1)C
InChI
InChI=1S/C16H20O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-12H,3-6H2,1-2H3/b9-7-,10-8-/t11-,12-/m1/s1
InChIKey
PJHRIHGUXQTQLU-WICDBLAJSA-N
Compound name
(3Z,8R,11Z,16R)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

20
Patents

308.12598 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13326 164.2
[M+Na]+ 331.11520 171.5
[M-H]- 307.11870 168.7
[M+NH4]+ 326.15980 173.8
[M+K]+ 347.08914 172.5
[M+H-H2O]+ 291.12324 162.2
[M+HCOO]- 353.12418 180.9
[M+CH3COO]- 367.13983 196.6
[M+Na-2H]- 329.10065 165.0
[M]+ 308.12543 161.4
[M]- 308.12653 161.4
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