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 207.8
[M+Na]+ 483.20364 212.8
[M+NH4]+ 478.24824 205.3
[M+K]+ 499.17758 203.0
[M-H]- 459.20714 195.0
[M+Na-2H]- 481.18909 202.8
[M]+ 460.21387 203.6
[M]- 460.21497 203.6
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.