CID 471520

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 5-[11-[4-(1,4,8,11-tetrazacyclotetradecane-1-carbonyl)benzoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoate

Structural Information

Molecular Formula
C43H69N13O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCN3CCCN(CCNCCCNCC3)C(=O)C4=CC=C(C=C4)C(=O)N5CCCNCCNCCCNCC5)N=[N+]=[N-]
InChI
InChI=1S/C43H69N13O7/c1-33-31-56(43(61)50-40(33)58)38-30-36(51-52-44)37(63-38)32-62-39(57)8-2-3-23-53-24-7-26-55(29-22-49-16-5-14-47-20-27-53)42(60)35-11-9-34(10-12-35)41(59)54-25-6-17-46-19-18-45-13-4-15-48-21-28-54/h9-12,31,36-38,45-49H,2-8,13-30,32H2,1H3,(H,50,58,61)/t36-,37+,38+/m0/s1
InChIKey
SOWPTUSQVKIVHI-YXWIYCFASA-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-tetrazacyclotetradecane-1-carbonyl)benzoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

879.5443 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.55158 293.5
[M+Na]+ 902.53352 295.4
[M-H]- 878.53702 278.2
[M+NH4]+ 897.57812 289.0
[M+K]+ 918.50746 273.6
[M+H-H2O]+ 862.54156 258.0
[M+HCOO]- 924.54250 289.3
[M+CH3COO]- 938.55815 291.5
[M+Na-2H]- 900.51897 293.9
[M]+ 879.54375 311.3
[M]- 879.54485 311.3
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.