CID 33953

Smirnovine

Structural Information

Molecular Formula
C12H24N4O
SMILES
CC(=CCN=C(N)NCCCCNC(=O)C)C
InChI
InChI=1S/C12H24N4O/c1-10(2)6-9-16-12(13)15-8-5-4-7-14-11(3)17/h6H,4-5,7-9H2,1-3H3,(H,14,17)(H3,13,15,16)
InChIKey
ZJPBVAFZWDAVPW-UHFFFAOYSA-N
Compound name
N-[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

240.195 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.20228 162.9
[M+Na]+ 263.18422 165.0
[M-H]- 239.18772 163.2
[M+NH4]+ 258.22882 179.5
[M+K]+ 279.15816 164.0
[M+H-H2O]+ 223.19226 155.3
[M+HCOO]- 285.19320 187.4
[M+CH3COO]- 299.20885 206.5
[M+Na-2H]- 261.16967 163.2
[M]+ 240.19445 161.0
[M]- 240.19555 161.0
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