CID 471490

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

Structural Information

Molecular Formula
C40H71N13O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCN3CCCN(CCNCCCNCC3)C(=O)CCCC(=O)N4CCCNCCNCCCNCC4)N=[N+]=[N-]
InChI
InChI=1S/C40H71N13O7/c1-32-30-53(40(58)47-39(32)57)37-29-33(48-49-41)34(60-37)31-59-38(56)11-2-3-22-50-23-8-25-52(28-21-46-15-6-13-44-19-26-50)36(55)10-4-9-35(54)51-24-7-16-43-18-17-42-12-5-14-45-20-27-51/h30,33-34,37,42-46H,2-29,31H2,1H3,(H,47,57,58)/t33-,34+,37+/m0/s1
InChIKey
QWSSBZCTUXKEHW-YTFBDJPQSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-[11-[5-oxo-5-(1,4,8,11-tetrazacyclotetradec-1-yl)pentanoyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

845.55994 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.56722 298.6
[M+Na]+ 868.54916 298.8
[M-H]- 844.55266 281.7
[M+NH4]+ 863.59376 293.0
[M+K]+ 884.52310 277.7
[M+H-H2O]+ 828.55720 263.3
[M+HCOO]- 890.55814 293.2
[M+CH3COO]- 904.57379 295.4
[M+Na-2H]- 866.53461 297.1
[M]+ 845.55939 311.5
[M]- 845.56049 311.5
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.