CID 21301841

253267-46-8

Structural Information

Molecular Formula
C62H68N14
SMILES
C1=CC(=CC=C1N(CCCC#N)CCCC#N)N(C2=CC=C(C=C2)N(CCCC#N)CCCC#N)C3=CC=C(C=C3)N(C4=CC=C(C=C4)N(CCCC#N)CCCC#N)C5=CC=C(C=C5)N(CCCC#N)CCCC#N
InChI
InChI=1S/C62H68N14/c63-37-1-9-45-71(46-10-2-38-64)53-17-25-57(26-18-53)75(58-27-19-54(20-28-58)72(47-11-3-39-65)48-12-4-40-66)61-33-35-62(36-34-61)76(59-29-21-55(22-30-59)73(49-13-5-41-67)50-14-6-42-68)60-31-23-56(24-32-60)74(51-15-7-43-69)52-16-8-44-70/h17-36H,1-16,45-52H2
InChIKey
YYPSDIXFDFZKNQ-UHFFFAOYSA-N
Compound name
4-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[4-[bis(3-cyanopropyl)amino]-N-[4-[bis(3-cyanopropyl)amino]phenyl]anilino]phenyl]anilino]-N-(3-cyanopropyl)anilino]butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

1008.57513 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.5824 114.2
[M+Na]+ 1031.5643 114.3
[M-H]- 1007.5679 114.3
[M+NH4]+ 1026.6090 114.2
[M+K]+ 1047.5383 114.2
[M+H-H2O]+ 991.57239 114.1
[M+HCOO]- 1053.5733 114.2
[M+CH3COO]- 1067.5890 254.3
[M+Na-2H]- 1029.5498 114.1
[M]+ 1008.5746 114.1
[M]- 1008.5757 114.1
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

patents stripe