CID 10626392

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

Structural Information

Molecular Formula
C27H51N5O4
SMILES
CCCCCCCCC[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/C27H51N5O4/c1-5-6-7-8-9-10-11-14-20-17-23(33)29-19-24(34)31-21(15-12-13-16-28)25(35)32-22(26(36)30-20)18-27(2,3)4/h20-22H,5-19,28H2,1-4H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)/t20-,21+,22+/m1/s1
InChIKey
JCTDIYHNIYOBDP-FSSWDIPSSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-3-(2,2-dimethylpropyl)-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

509.3941 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.40138 234.3
[M+Na]+ 532.38332 233.8
[M-H]- 508.38682 223.2
[M+NH4]+ 527.42792 230.1
[M+K]+ 548.35726 226.3
[M+H-H2O]+ 492.39136 228.4
[M+HCOO]- 554.39230 234.5
[M+CH3COO]- 568.40795 236.2
[M+Na-2H]- 530.36877 224.3
[M]+ 509.39355 224.7
[M]- 509.39465 224.7
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.