CID 3086809

112093-98-8

Structural Information

Molecular Formula
C23H32N4O4S
SMILES
C1=CC=C2C(=C1)N=C(N2CC#CCN(CCO)CCO)SCC#CCN(CCO)CCO
InChI
InChI=1S/C23H32N4O4S/c28-16-12-25(13-17-29)9-3-4-11-27-22-8-2-1-7-21(22)24-23(27)32-20-6-5-10-26(14-18-30)15-19-31/h1-2,7-8,28-31H,9-20H2
InChIKey
GFBZQMVXJYQNJY-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-[bis(2-hydroxyethyl)amino]but-2-ynylsulfanyl]benzimidazol-1-yl]but-2-ynyl-(2-hydroxyethyl)amino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.21442 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.22170 206.0
[M+Na]+ 483.20364 212.0
[M-H]- 459.20714 203.4
[M+NH4]+ 478.24824 210.3
[M+K]+ 499.17758 206.6
[M+H-H2O]+ 443.21168 189.1
[M+HCOO]- 505.21262 207.4
[M+CH3COO]- 519.22827 239.5
[M+Na-2H]- 481.18909 201.5
[M]+ 460.21387 201.5
[M]- 460.21497 201.5
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.