CID 480239

(2s)-6-amino-2-[[2-[(3s,6s,9s)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide

Structural Information

Molecular Formula
C40H76N12O8
SMILES
C1CCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)NCC(=O)NCC1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N
InChI
InChI=1S/C40H76N12O8/c41-21-9-5-15-29(37(45)57)48-36(56)28-52-26-14-2-1-13-25-46-35(55)27-47-33(53)19-3-4-20-34(54)49-30(16-6-10-22-42)38(58)50-31(17-7-11-23-43)39(59)51-32(40(52)60)18-8-12-24-44/h29-32H,1-28,41-44H2,(H2,45,57)(H,46,55)(H,47,53)(H,48,56)(H,49,54)(H,50,58)(H,51,59)/t29-,30-,31-,32-/m0/s1
InChIKey
AOPUDLNYYVWZBF-YDPTYEFTSA-N
Compound name
(2S)-6-amino-2-[[2-[(3S,6S,9S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

852.5909 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.59818 287.1
[M+Na]+ 875.58012 284.3
[M-H]- 851.58362 271.9
[M+NH4]+ 870.62472 281.2
[M+K]+ 891.55406 270.7
[M+H-H2O]+ 835.58816 252.5
[M+HCOO]- 897.58910 281.5
[M+CH3COO]- 911.60475 284.1
[M+Na-2H]- 873.56557 299.6
[M]+ 852.59035 290.5
[M]- 852.59145 290.5
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.