CID 71311005

956299-56-2

Structural Information

Molecular Formula
C45H57N7O6
SMILES
CCOC(=O)CCCCN1C2=CC=CC=C2N=C1CN(CC3=NC4=CC=CC=C4N3CCCCC(=O)OCC)CC5=NC6=CC=CC=C6N5CCCCC(=O)OCC
InChI
InChI=1S/C45H57N7O6/c1-4-56-43(53)25-13-16-28-50-37-22-10-7-19-34(37)46-40(50)31-49(32-41-47-35-20-8-11-23-38(35)51(41)29-17-14-26-44(54)57-5-2)33-42-48-36-21-9-12-24-39(36)52(42)30-18-15-27-45(55)58-6-3/h7-12,19-24H,4-6,13-18,25-33H2,1-3H3
InChIKey
RWKPMARHPVSMQT-UHFFFAOYSA-N
Compound name
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.437 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.44428 287.8
[M+Na]+ 814.42622 287.8
[M-H]- 790.42972 294.6
[M+NH4]+ 809.47082 282.1
[M+K]+ 830.40016 283.0
[M+H-H2O]+ 774.43426 274.1
[M+HCOO]- 836.43520 299.2
[M+CH3COO]- 850.45085 294.9
[M+Na-2H]- 812.41167 279.4
[M]+ 791.43645 304.7
[M]- 791.43755 304.7
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.