CID 70684692

Fischerellin b

Structural Information

Molecular Formula
C20H29NO
SMILES
CCCCCC#CC#C/C=C/CCCC[C@H]1C[C@H](C(=O)N1)C
InChI
InChI=1S/C20H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(2)20(22)21-19/h11-12,18-19H,3-6,13-17H2,1-2H3,(H,21,22)/b12-11+/t18-,19+/m1/s1
InChIKey
WZFPWAGQPCLSQP-VVZAMHAXSA-N
Compound name
(3R,5S)-3-methyl-5-[(E)-pentadec-5-en-7,9-diynyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

299.2249 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.23218 173.9
[M+Na]+ 322.21412 181.7
[M-H]- 298.21762 173.3
[M+NH4]+ 317.25872 184.0
[M+K]+ 338.18806 174.3
[M+H-H2O]+ 282.22216 158.6
[M+HCOO]- 344.22310 179.5
[M+CH3COO]- 358.23875 221.4
[M+Na-2H]- 320.19957 170.1
[M]+ 299.22435 165.3
[M]- 299.22545 165.3
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