CID 5467319

Nsc650562

Structural Information

Molecular Formula
C28H24N6O2
SMILES
C1=CC2=C(C=C1/C=C(/C(=O)NCCCCNC(=O)/C(=C/C3=CC4=C(NC=C4)C=C3)/C#N)\C#N)C=CN2
InChI
InChI=1S/C28H24N6O2/c29-17-23(15-19-3-5-25-21(13-19)7-11-31-25)27(35)33-9-1-2-10-34-28(36)24(18-30)16-20-4-6-26-22(14-20)8-12-32-26/h3-8,11-16,31-32H,1-2,9-10H2,(H,33,35)(H,34,36)/b23-15+,24-16+
InChIKey
JXPXWTUBJJVAJX-DFEHQXHXSA-N
Compound name
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-5-yl)prop-2-enoyl]amino]butyl]-3-(1H-indol-5-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.19608 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.20336 228.0
[M+Na]+ 499.18530 234.6
[M-H]- 475.18880 227.3
[M+NH4]+ 494.22990 231.7
[M+K]+ 515.15924 223.1
[M+H-H2O]+ 459.19334 208.8
[M+HCOO]- 521.19428 234.4
[M+CH3COO]- 535.20993 228.2
[M+Na-2H]- 497.17075 222.4
[M]+ 476.19553 217.9
[M]- 476.19663 217.9
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.