CID 10530284

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

Structural Information

Molecular Formula
C26H49N5O4
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CCCCN
InChI
InChI=1S/C26H49N5O4/c1-4-5-6-7-8-9-10-13-20-17-23(32)28-18-24(33)30-21(14-11-12-15-27)25(34)31-22(16-19(2)3)26(35)29-20/h19-22H,4-18,27H2,1-3H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t20-,21+,22+/m1/s1
InChIKey
NYLNGJMBVNJETD-FSSWDIPSSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-3-(2-methylpropyl)-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.37845 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.38573 229.2
[M+Na]+ 518.36767 228.5
[M-H]- 494.37117 218.0
[M+NH4]+ 513.41227 225.4
[M+K]+ 534.34161 221.2
[M+H-H2O]+ 478.37571 222.8
[M+HCOO]- 540.37665 230.4
[M+CH3COO]- 554.39230 234.4
[M+Na-2H]- 516.35312 217.4
[M]+ 495.37790 219.2
[M]- 495.37900 219.3
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.