CID 10841071

(3s,6s,13r)-6-[4-[benzyl(methyl)amino]butyl]-3-isopropyl-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Structural Information

Molecular Formula
C33H55N5O4
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN(C)CC2=CC=CC=C2
InChI
InChI=1S/C33H55N5O4/c1-5-6-7-8-9-10-14-19-27-22-29(39)34-23-30(40)36-28(32(41)37-31(25(2)3)33(42)35-27)20-15-16-21-38(4)24-26-17-12-11-13-18-26/h11-13,17-18,25,27-28,31H,5-10,14-16,19-24H2,1-4H3,(H,34,39)(H,35,42)(H,36,40)(H,37,41)/t27-,28+,31+/m1/s1
InChIKey
JSYYLWYBMPGODL-XHWIWGEHSA-N
Compound name
(3S,6S,13R)-6-[4-[benzyl(methyl)amino]butyl]-13-nonyl-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.4254 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.43268 247.9
[M+Na]+ 608.41462 245.1
[M-H]- 584.41812 240.8
[M+NH4]+ 603.45922 240.4
[M+K]+ 624.38856 237.6
[M+H-H2O]+ 568.42266 239.3
[M+HCOO]- 630.42360 249.1
[M+CH3COO]- 644.43925 253.8
[M+Na-2H]- 606.40007 236.0
[M]+ 585.42485 239.7
[M]- 585.42595 239.7
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.