CID 5318023

Herculin

Structural Information

Molecular Formula
C16H29NO
SMILES
CCC/C=C/CCCC/C=C/C(=O)NCC(C)C
InChI
InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,17,18)/b7-6+,13-12+
InChIKey
JNPRQUIWDVDHIT-GYIPPJPDSA-N
Compound name
(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

245
References

1079
Patents

251.22491 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.23219 168.2
[M+Na]+ 274.21413 175.5
[M+NH4]+ 269.25873 173.8
[M+K]+ 290.18807 168.4
[M-H]- 250.21763 167.0
[M+Na-2H]- 272.19958 168.8
[M]+ 251.22436 168.4
[M]- 251.22546 168.4
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