CID 10506611

(3s,6s,12s,13r)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Structural Information

Molecular Formula
C28H53N5O5
SMILES
CCCCCCCCCC[C@@H]1[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)(C)C)CCCCN)O
InChI
InChI=1S/C28H53N5O5/c1-5-6-7-8-9-10-11-12-15-20-24(35)27(38)30-19-23(34)31-21(16-13-14-17-29)25(36)33-22(26(37)32-20)18-28(2,3)4/h20-22,24,35H,5-19,29H2,1-4H3,(H,30,38)(H,31,34)(H,32,37)(H,33,36)/t20-,21+,22+,24+/m1/s1
InChIKey
LQOIIHFGOWJFRU-VCHRRKICSA-N
Compound name
(3S,6S,12S,13R)-6-(4-aminobutyl)-13-decyl-3-(2,2-dimethylpropyl)-12-hydroxy-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.40466 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.41194 241.1
[M+Na]+ 562.39388 240.3
[M-H]- 538.39738 229.0
[M+NH4]+ 557.43848 235.3
[M+K]+ 578.36782 232.9
[M+H-H2O]+ 522.40192 235.6
[M+HCOO]- 584.40286 239.7
[M+CH3COO]- 598.41851 240.9
[M+Na-2H]- 560.37933 230.0
[M]+ 539.40411 231.9
[M]- 539.40521 231.9
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.