CID 10745932

(3s,6s,12r,13r)-6-(4-aminobutyl)-3-(2,2-dimethylpropyl)-12-methyl-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Structural Information

Molecular Formula
C30H57N5O4
SMILES
CCCCCCCCCCC[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)(C)C)CCCCN)C
InChI
InChI=1S/C30H57N5O4/c1-6-7-8-9-10-11-12-13-14-17-23-22(2)27(37)32-21-26(36)33-24(18-15-16-19-31)28(38)35-25(29(39)34-23)20-30(3,4)5/h22-25H,6-21,31H2,1-5H3,(H,32,37)(H,33,36)(H,34,39)(H,35,38)/t22-,23-,24+,25+/m1/s1
InChIKey
ITCRFNOGLPANAC-NGSHPTGOSA-N
Compound name
(3S,6S,12R,13R)-6-(4-aminobutyl)-3-(2,2-dimethylpropyl)-12-methyl-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

551.44104 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.44832 246.1
[M+Na]+ 574.43026 245.3
[M-H]- 550.43376 235.0
[M+NH4]+ 569.47486 240.7
[M+K]+ 590.40420 237.3
[M+H-H2O]+ 534.43830 240.2
[M+HCOO]- 596.43924 245.4
[M+CH3COO]- 610.45489 246.2
[M+Na-2H]- 572.41571 234.3
[M]+ 551.44049 238.0
[M]- 551.44159 238.0
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.