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

365
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

literature stripe

Patent stripe

patents stripe