CID 4437228

1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexaazacyclooctadecane

Structural Information

Molecular Formula
C18H42N6
SMILES
CN1CCN(CCN(CCN(CCN(CCN(CC1)C)C)C)C)C
InChI
InChI=1S/C18H42N6/c1-19-7-9-20(2)11-13-22(4)15-17-24(6)18-16-23(5)14-12-21(3)10-8-19/h7-18H2,1-6H3
InChIKey
KVXKXUJAIKWPHT-UHFFFAOYSA-N
Compound name
1,4,7,10,13,16-hexamethyl-1,4,7,10,13,16-hexazacyclooctadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

330
Patents

342.3471 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.35438 194.4
[M+Na]+ 365.33632 197.5
[M-H]- 341.33982 188.3
[M+NH4]+ 360.38092 197.1
[M+K]+ 381.31026 194.3
[M+H-H2O]+ 325.34436 186.1
[M+HCOO]- 387.34530 198.1
[M+CH3COO]- 401.36095 207.9
[M+Na-2H]- 363.32177 188.4
[M]+ 342.34655 182.8
[M]- 342.34765 182.8
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.