CID 10792166

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

Structural Information

Molecular Formula
C28H53N5O4
SMILES
CCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)CC)CCCCN
InChI
InChI=1S/C28H53N5O4/c1-4-6-7-8-9-10-11-12-13-16-22-19-24(34)30-20-25(35)32-23(17-14-15-18-29)27(36)33-26(21(3)5-2)28(37)31-22/h21-23,26H,4-20,29H2,1-3H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t21-,22+,23-,26-/m0/s1
InChIKey
YSGJDWHLFHOELN-LNEBKTTKSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-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

523.4097 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.41698 236.5
[M+Na]+ 546.39892 234.9
[M-H]- 522.40242 224.9
[M+NH4]+ 541.44352 231.5
[M+K]+ 562.37286 227.2
[M+H-H2O]+ 506.40696 229.8
[M+HCOO]- 568.40790 237.1
[M+CH3COO]- 582.42355 240.1
[M+Na-2H]- 544.38437 223.9
[M]+ 523.40915 227.2
[M]- 523.41025 227.2
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.