CID 471514

Chembl3780171

Structural Information

Molecular Formula
C25H43N9O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCN3CCCNCCNCCCNCC3)N=[N+]=[N-]
InChI
InChI=1S/C25H43N9O5/c1-19-17-34(25(37)30-24(19)36)22-16-20(31-32-26)21(39-22)18-38-23(35)6-2-3-13-33-14-5-9-28-11-10-27-7-4-8-29-12-15-33/h17,20-22,27-29H,2-16,18H2,1H3,(H,30,36,37)/t20-,21+,22+/m0/s1
InChIKey
LWCDLTVKNMYQDE-BHDDXSALSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 5-(1,4,8,11-tetrazacyclotetradec-1-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

549.33875 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.34603 222.5
[M+Na]+ 572.32797 218.8
[M-H]- 548.33147 220.0
[M+NH4]+ 567.37257 213.2
[M+K]+ 588.30191 209.1
[M+H-H2O]+ 532.33601 216.5
[M+HCOO]- 594.33695 226.9
[M+CH3COO]- 608.35260 234.8
[M+Na-2H]- 570.31342 220.7
[M]+ 549.33820 206.0
[M]- 549.33930 206.0
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.