CID 10578846

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

Structural Information

Molecular Formula
C31H57N5O4
SMILES
CCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2CCCCC2)CCCCN
InChI
InChI=1S/C31H57N5O4/c1-2-3-4-5-6-7-8-9-13-18-25-22-28(37)33-23-29(38)35-26(19-14-15-20-32)30(39)36-27(31(40)34-25)21-24-16-11-10-12-17-24/h24-27H,2-23,32H2,1H3,(H,33,37)(H,34,40)(H,35,38)(H,36,39)/t25-,26+,27+/m1/s1
InChIKey
XNCXTICOCBHUJS-PVHODMMVSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-3-(cyclohexylmethyl)-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

563.44104 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.44832 244.8
[M+Na]+ 586.43026 240.2
[M-H]- 562.43376 234.9
[M+NH4]+ 581.47486 237.3
[M+K]+ 602.40420 231.6
[M+H-H2O]+ 546.43830 236.4
[M+HCOO]- 608.43924 242.3
[M+CH3COO]- 622.45489 245.5
[M+Na-2H]- 584.41571 231.7
[M]+ 563.44049 230.4
[M]- 563.44159 230.4
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.