CID 16728300

(3s,6s,13r)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Structural Information

Molecular Formula
C28H53N5O4
SMILES
CCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)(C)C)CCCCN
InChI
InChI=1S/C28H53N5O4/c1-5-6-7-8-9-10-11-12-15-21-18-24(34)30-20-25(35)32-22(16-13-14-17-29)26(36)33-23(27(37)31-21)19-28(2,3)4/h21-23H,5-20,29H2,1-4H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t21-,22+,23+/m1/s1
InChIKey
COFOHAAAKRRHLJ-VJBWXMMDSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.4097 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.41698 237.9
[M+Na]+ 546.39892 237.0
[M-H]- 522.40242 226.6
[M+NH4]+ 541.44352 233.2
[M+K]+ 562.37286 229.3
[M+H-H2O]+ 506.40696 231.9
[M+HCOO]- 568.40790 237.9
[M+CH3COO]- 582.42355 239.1
[M+Na-2H]- 544.38437 227.6
[M]+ 523.40915 228.7
[M]- 523.41025 228.7
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

No patent data available for this compound.