CID 484989

(3s,6s)-6-(4-aminobutyl)-3-isopropyl-13-(10-methylundecyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Structural Information

Molecular Formula
C28H53N5O4
SMILES
CC(C)CCCCCCCCCC1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN
InChI
InChI=1S/C28H53N5O4/c1-20(2)14-10-8-6-5-7-9-11-15-22-18-24(34)30-19-25(35)32-23(16-12-13-17-29)27(36)33-26(21(3)4)28(37)31-22/h20-23,26H,5-19,29H2,1-4H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t22?,23-,26-/m0/s1
InChIKey
CQVSTNLAGJAEKO-RGXIATLPSA-N
Compound name
cis-(3S,6S)-6-(4-aminobutyl)-13-(10-methylundecyl)-3-propan-2-yl-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 236.5
[M+Na]+ 546.39892 234.8
[M-H]- 522.40242 225.2
[M+NH4]+ 541.44352 231.6
[M+K]+ 562.37286 227.7
[M+H-H2O]+ 506.40696 230.2
[M+HCOO]- 568.40790 236.2
[M+CH3COO]- 582.42355 241.0
[M+Na-2H]- 544.38437 222.9
[M]+ 523.40915 226.7
[M]- 523.41025 226.7
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.