CID 131751433

Sinapoylspermine

Structural Information

Molecular Formula
C21H36N4O4
SMILES
COC1=CC(=CC(=C1O)OC)/C=C\C(=O)N(CCCCNCCCN)CCCN
InChI
InChI=1S/C21H36N4O4/c1-28-18-15-17(16-19(29-2)21(18)27)7-8-20(26)25(14-6-10-23)13-4-3-11-24-12-5-9-22/h7-8,15-16,24,27H,3-6,9-14,22-23H2,1-2H3/b8-7-
InChIKey
WBJCGTCMGYUEFL-FPLPWBNLSA-N
Compound name
(Z)-N-(3-aminopropyl)-N-[4-(3-aminopropylamino)butyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.27365 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.28093 202.2
[M+Na]+ 431.26287 203.3
[M-H]- 407.26637 203.4
[M+NH4]+ 426.30747 211.3
[M+K]+ 447.23681 200.7
[M+H-H2O]+ 391.27091 192.4
[M+HCOO]- 453.27185 224.6
[M+CH3COO]- 467.28750 237.7
[M+Na-2H]- 429.24832 199.1
[M]+ 408.27310 205.2
[M]- 408.27420 205.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.