CID 5282054

Cerulenin

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N

InChI

InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1

InChIKey

GVEZIHKRYBHEFX-NQQPLRFYSA-N

Compound name

(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 692
References: 7980
Patents: 223.12085 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.12813	152.3
[M+Na]+	246.11007	160.0
[M-H]-	222.11357	156.7
[M+NH4]+	241.15467	164.2
[M+K]+	262.08401	156.8
[M+H-H2O]+	206.11811	145.7
[M+HCOO]-	268.11905	173.4
[M+CH3COO]-	282.13470	194.8
[M+Na-2H]-	244.09552	154.1
[M]+	223.12030	156.5
[M]-	223.12140	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe