CID 118578

1,4,7,10,13-pentaoxa-16-azacyclooctadecane

Structural Information

Molecular Formula
C12H25NO5
SMILES
C1COCCOCCOCCOCCOCCN1
InChI
InChI=1S/C12H25NO5/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13H,1-12H2
InChIKey
NBXKUSNBCPPKRA-UHFFFAOYSA-N
Compound name
1,4,7,10,13-pentaoxa-16-azacyclooctadecane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2628
Patents

263.17328 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.18056 160.5
[M+Na]+ 286.16250 160.0
[M-H]- 262.16600 161.6
[M+NH4]+ 281.20710 163.8
[M+K]+ 302.13644 165.6
[M+H-H2O]+ 246.17054 157.4
[M+HCOO]- 308.17148 167.7
[M+CH3COO]- 322.18713 167.5
[M+Na-2H]- 284.14795 165.4
[M]+ 263.17273 150.3
[M]- 263.17383 150.3
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