CID 98220

1,2,3,4,5,6-hexakis-o-(2-cyanoethyl)hexitol

Structural Information

Molecular Formula
C24H32N6O6
SMILES
C(COCC(C(C(C(COCCC#N)OCCC#N)OCCC#N)OCCC#N)OCCC#N)C#N
InChI
InChI=1S/C24H32N6O6/c25-7-1-13-31-19-21(33-15-3-9-27)23(35-17-5-11-29)24(36-18-6-12-30)22(34-16-4-10-28)20-32-14-2-8-26/h21-24H,1-6,13-20H2
InChIKey
SIPCQLNTTKBLSF-UHFFFAOYSA-N
Compound name
3-[2,3,4,5,6-pentakis(2-cyanoethoxy)hexoxy]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

500.23834 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.24562 130.4
[M+Na]+ 523.22756 131.2
[M-H]- 499.23106 131.9
[M+NH4]+ 518.27216 130.9
[M+K]+ 539.20150 131.1
[M+H-H2O]+ 483.23560 129.0
[M+HCOO]- 545.23654 130.3
[M+CH3COO]- 559.25219 254.6
[M+Na-2H]- 521.21301 129.2
[M]+ 500.23779 129.7
[M]- 500.23889 129.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe