CID 5282176

Pecilocin

Structural Information

Molecular Formula
C17H25NO3
SMILES
CCCC[C@H](/C=C(\C)/C=C/C=C/C(=O)N1CCCC1=O)O
InChI
InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1
InChIKey
ZYPGADGCNXOUJP-CXVPHVKISA-N
Compound name
1-[(2E,4E,6E,8R)-8-hydroxy-6-methyldodeca-2,4,6-trienoyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

3594
Patents

291.18344 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.19072 175.3
[M+Na]+ 314.17266 178.5
[M-H]- 290.17616 174.5
[M+NH4]+ 309.21726 190.3
[M+K]+ 330.14660 174.3
[M+H-H2O]+ 274.18070 168.5
[M+HCOO]- 336.18164 190.8
[M+CH3COO]- 350.19729 199.1
[M+Na-2H]- 312.15811 170.3
[M]+ 291.18289 173.5
[M]- 291.18399 173.5
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