CID 10555143

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

Structural Information

Molecular Formula
C29H55N5O4
SMILES
CCCCCCCCCCC[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/C29H55N5O4/c1-5-6-7-8-9-10-11-12-13-16-22-19-25(35)31-21-26(36)33-23(17-14-15-18-30)27(37)34-24(28(38)32-22)20-29(2,3)4/h22-24H,5-21,30H2,1-4H3,(H,31,35)(H,32,38)(H,33,36)(H,34,37)/t22-,23+,24+/m1/s1
InChIKey
CAZFPGBBCULAIM-SGNDLWITSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-3-(2,2-dimethylpropyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.4254 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.43268 241.5
[M+Na]+ 560.41462 240.1
[M-H]- 536.41812 230.1
[M+NH4]+ 555.45922 236.3
[M+K]+ 576.38856 232.4
[M+H-H2O]+ 520.42266 235.3
[M+HCOO]- 582.42360 241.2
[M+CH3COO]- 596.43925 241.9
[M+Na-2H]- 558.40007 230.8
[M]+ 537.42485 232.6
[M]- 537.42595 232.6
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.