CID 493567

3'-azido-2',3'-dideoxy-5-[n-15-[4-(3,5-dimethylbenzyl)-5-ethyl-6-methyl-2-oxo-(1h)-pyridin-3-yl]-4,9,15-triaza-3,10,14-trioxopentadecanyl]uridine

Structural Information

Molecular Formula
C38H51N9O8
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NC(=O)CCCC(=O)NCCCCNC(=O)CCC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-])C
InChI
InChI=1S/C38H51N9O8/c1-5-27-24(4)42-37(53)35(28(27)18-25-16-22(2)15-23(3)17-25)43-33(51)10-8-9-31(49)40-13-6-7-14-41-32(50)12-11-26-20-47(38(54)44-36(26)52)34-19-29(45-46-39)30(21-48)55-34/h15-17,20,29-30,34,48H,5-14,18-19,21H2,1-4H3,(H,40,49)(H,41,50)(H,42,53)(H,43,51)(H,44,52,54)/t29-,30+,34+/m0/s1
InChIKey
OEXATDIYOYVLIK-YIQDYSAESA-N
Compound name
N-[4-[3-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]butyl]-N'-[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

761.38605 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.39333 266.5
[M+Na]+ 784.37527 271.3
[M-H]- 760.37877 264.9
[M+NH4]+ 779.41987 269.8
[M+K]+ 800.34921 265.7
[M+H-H2O]+ 744.38331 250.6
[M+HCOO]- 806.38425 270.6
[M+CH3COO]- 820.39990 298.6
[M+Na-2H]- 782.36072 297.1
[M]+ 761.38550 305.2
[M]- 761.38660 305.2
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.