CID 471519

Chembl3780116

Structural Information

Molecular Formula
C43H73N13O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCN3CCCN(CCNCCCNCC3)CC4=CC=C(C=C4)CN5CCCNCCNCCCNCC5)N=[N+]=[N-]
InChI
InChI=1S/C43H73N13O5/c1-35-31-56(43(59)50-42(35)58)40-30-38(51-52-44)39(61-40)34-60-41(57)8-2-3-23-53-25-7-26-55(29-22-49-16-5-15-47-20-27-53)33-37-11-9-36(10-12-37)32-54-24-6-17-46-19-18-45-13-4-14-48-21-28-54/h9-12,31,38-40,45-49H,2-8,13-30,32-34H2,1H3,(H,50,58,59)/t38-,39+,40+/m0/s1
InChIKey
SXMZHJOAJMRALF-KQIHHXPCSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-[11-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

851.58575 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.59303 294.8
[M+Na]+ 874.57497 297.7
[M-H]- 850.57847 278.2
[M+NH4]+ 869.61957 290.3
[M+K]+ 890.54891 276.4
[M+H-H2O]+ 834.58301 259.9
[M+HCOO]- 896.58395 290.6
[M+CH3COO]- 910.59960 292.8
[M+Na-2H]- 872.56042 294.1
[M]+ 851.58520 310.5
[M]- 851.58630 310.5
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.