CID 10529723

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

Structural Information

Molecular Formula
C26H50N6O4
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCCCN
InChI
InChI=1S/C26H50N6O4/c1-2-3-4-5-6-7-8-13-20-18-23(33)29-19-24(34)31-21(14-9-11-16-27)26(36)32-22(25(35)30-20)15-10-12-17-28/h20-22H,2-19,27-28H2,1H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t20-,21+,22+/m1/s1
InChIKey
WRUQSYPDLGXRRU-FSSWDIPSSA-N
Compound name
(3S,6S,13R)-3,6-bis(4-aminobutyl)-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

510.38934 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.39662 230.9
[M+Na]+ 533.37856 229.6
[M-H]- 509.38206 219.3
[M+NH4]+ 528.42316 226.1
[M+K]+ 549.35250 221.7
[M+H-H2O]+ 493.38660 223.9
[M+HCOO]- 555.38754 233.6
[M+CH3COO]- 569.40319 238.8
[M+Na-2H]- 531.36401 220.2
[M]+ 510.38879 220.0
[M]- 510.38989 220.0
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.