CID 438779

Nsc669296

Structural Information

Molecular Formula
C39H42N4
SMILES
CC1=CC(CC(=C(C1)NC2=CC=C(C=C2)C)NC3=CC=C(C=C3)C)(C)C4=C(C5=C(N4)C=CC(=C5)C)NC6=CC=C(C=C6)C
InChI
InChI=1S/C39H42N4/c1-25-7-14-30(15-8-25)40-35-22-29(5)23-39(6,24-36(35)41-31-16-9-26(2)10-17-31)38-37(42-32-18-11-27(3)12-19-32)33-21-28(4)13-20-34(33)43-38/h7-21,23,40-43H,22,24H2,1-6H3
InChIKey
RBRFDQXVMVXDPI-UHFFFAOYSA-N
Compound name
4,6-dimethyl-6-[5-methyl-3-(4-methylanilino)-1H-indol-2-yl]-1-N,2-N-bis(4-methylphenyl)cyclohepta-1,4-diene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.34094 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.34822 253.7
[M+Na]+ 589.33016 259.7
[M-H]- 565.33366 268.8
[M+NH4]+ 584.37476 259.4
[M+K]+ 605.30410 254.7
[M+H-H2O]+ 549.33820 241.6
[M+HCOO]- 611.33914 272.5
[M+CH3COO]- 625.35479 259.1
[M+Na-2H]- 587.31561 250.6
[M]+ 566.34039 250.6
[M]- 566.34149 250.6
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.