CID 21017949

Schembl14567841

Structural Information

Molecular Formula
C28H31N7O5
SMILES
CCCCN1C(=O)C2=C(C1=O)C(=C(C(=C2)C#N)N=NC3=C(C=C(C=C3)N(CCOC)CCOC)NC(=O)C)C#N
InChI
InChI=1S/C28H31N7O5/c1-5-6-9-35-27(37)21-14-19(16-29)26(22(17-30)25(21)28(35)38)33-32-23-8-7-20(15-24(23)31-18(2)36)34(10-12-39-3)11-13-40-4/h7-8,14-15H,5-6,9-13H2,1-4H3,(H,31,36)
InChIKey
MIPLLGSCHFBCPV-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-methoxyethyl)amino]-2-[(2-butyl-4,6-dicyano-1,3-dioxoisoindol-5-yl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

545.23865 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.24593 221.9
[M+Na]+ 568.22787 228.3
[M-H]- 544.23137 226.4
[M+NH4]+ 563.27247 225.6
[M+K]+ 584.20181 224.1
[M+H-H2O]+ 528.23591 202.8
[M+HCOO]- 590.23685 234.0
[M+CH3COO]- 604.25250 271.5
[M+Na-2H]- 566.21332 217.2
[M]+ 545.23810 219.1
[M]- 545.23920 219.1
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.