CID 10601766

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

Structural Information

Molecular Formula
C27H51N5O4
SMILES
CCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN
InChI
InChI=1S/C27H51N5O4/c1-4-5-6-7-8-9-10-11-12-15-21-18-23(33)29-19-24(34)31-22(16-13-14-17-28)26(35)32-25(20(2)3)27(36)30-21/h20-22,25H,4-19,28H2,1-3H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)/t21-,22+,25+/m1/s1
InChIKey
RRWQTUKNQMTZCF-SLSDLSHTSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-3-propan-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

509.3941 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.40138 232.8
[M+Na]+ 532.38332 231.7
[M-H]- 508.38682 221.5
[M+NH4]+ 527.42792 228.5
[M+K]+ 548.35726 224.2
[M+H-H2O]+ 492.39136 226.3
[M+HCOO]- 554.39230 233.8
[M+CH3COO]- 568.40795 237.3
[M+Na-2H]- 530.36877 220.7
[M]+ 509.39355 223.3
[M]- 509.39465 223.3
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.