CID 493566

3'-azido-2',3'-dideoxy-5-[n-15-[4-(3,5-dimethylbenzyl)-5-ethyl-6-methyl-2-oxo-(1h)-pyridin-3-yl]-4,9,12,15-tetraaza-3,8,11,14-tetraoxopentadecanyl]uridine

Structural Information

Molecular Formula
C37H48N10O9
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)NC(=O)CNC(=O)CNC(=O)CCCNC(=O)CCC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-])C
InChI
InChI=1S/C37H48N10O9/c1-5-25-22(4)42-36(54)34(26(25)14-23-12-20(2)11-21(3)13-23)43-32(52)17-41-31(51)16-40-29(49)7-6-10-39-30(50)9-8-24-18-47(37(55)44-35(24)53)33-15-27(45-46-38)28(19-48)56-33/h11-13,18,27-28,33,48H,5-10,14-17,19H2,1-4H3,(H,39,50)(H,40,49)(H,41,51)(H,42,54)(H,43,52)(H,44,53,55)/t27-,28+,33+/m0/s1
InChIKey
SMAHJRFCQCMXMM-QSOCVKKASA-N
Compound name
4-[3-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]-N-[2-[[2-[[4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

776.3606 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.36788 268.4
[M+Na]+ 799.34982 271.8
[M-H]- 775.35332 267.3
[M+NH4]+ 794.39442 271.6
[M+K]+ 815.32376 267.7
[M+H-H2O]+ 759.35786 252.1
[M+HCOO]- 821.35880 272.2
[M+CH3COO]- 835.37445 302.8
[M+Na-2H]- 797.33527 301.0
[M]+ 776.36005 308.5
[M]- 776.36115 308.5
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.