CID 5467049

Nsc647127

Structural Information

Molecular Formula
C28H42N5O2
SMILES
CC1=CC(=C(C=C1)NC(=O)C(CN(CC(C)C)CC(C)C)/C(=N/NC(=O)C[N+]2=CC=CC=C2)/C)C
InChI
InChI=1S/C28H41N5O2/c1-20(2)16-33(17-21(3)4)18-25(28(35)29-26-12-11-22(5)15-23(26)6)24(7)30-31-27(34)19-32-13-9-8-10-14-32/h8-15,20-21,25H,16-19H2,1-7H3,(H-,29,31,34,35)/p+1/b30-24+
InChIKey
QPEQWEAYMQPTFG-BGABXYSRSA-O
Compound name
(3E)-2-[[bis(2-methylpropyl)amino]methyl]-N-(2,4-dimethylphenyl)-3-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.33386 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.34114 226.3
[M+Na]+ 503.32308 224.4
[M-H]- 479.32658 232.6
[M+NH4]+ 498.36768 231.6
[M+K]+ 519.29702 217.4
[M+H-H2O]+ 463.33112 217.4
[M+HCOO]- 525.33206 245.2
[M+CH3COO]- 539.34771 251.2
[M+Na-2H]- 501.30853 223.0
[M]+ 480.33331 227.1
[M]- 480.33441 227.1
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.