CID 101360808

Ns00073503

Structural Information

Molecular Formula
C42H44N8
SMILES
C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCN4C(=CN=N4)CCCCCCN5C6=CC(=N)C=CC6=C7C=CC(=CC7=C5C8=CC=CC=C8)N
InChI
InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)
InChIKey
ISUOMOOYAOQQPZ-UHFFFAOYSA-N
Compound name
3-imino-6-phenyl-5-[6-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]triazol-4-yl]hexyl]phenanthridin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.3689 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.37618 252.5
[M+Na]+ 683.35812 256.1
[M-H]- 659.36162 259.7
[M+NH4]+ 678.40272 249.0
[M+K]+ 699.33206 242.9
[M+H-H2O]+ 643.36616 234.6
[M+HCOO]- 705.36710 261.8
[M+CH3COO]- 719.38275 253.5
[M+Na-2H]- 681.34357 254.6
[M]+ 660.36835 250.5
[M]- 660.36945 250.5
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.