CID 474875

N-[10-[3-[1-[(2r,4s,5s)-4-azido-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]propanoylamino]decyl]-5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxo-pyrimidin-1-yl]pentanamide

Structural Information

Molecular Formula
C41H59N9O8S
SMILES
CCC1=C(N(C(=O)NC1=O)CCCCC(=O)NCCCCCCCCCCNC(=O)CCC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-])SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C41H59N9O8S/c1-4-31-38(55)46-40(56)49(39(31)59-30-22-27(2)21-28(3)23-30)20-14-11-15-34(52)43-18-12-9-7-5-6-8-10-13-19-44-35(53)17-16-29-25-50(41(57)45-37(29)54)36-24-32(47-48-42)33(26-51)58-36/h21-23,25,32-33,36,51H,4-20,24,26H2,1-3H3,(H,43,52)(H,44,53)(H,45,54,57)(H,46,55,56)/t32-,33+,36+/m0/s1
InChIKey
VWIDTURBGDJKBB-XNPVHZECSA-N
Compound name
N-[10-[3-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanoylamino]decyl]-5-[6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-2,4-dioxopyrimidin-1-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

837.4207 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.42798 279.6
[M+Na]+ 860.40992 286.5
[M-H]- 836.41342 276.5
[M+NH4]+ 855.45452 283.0
[M+K]+ 876.38386 277.1
[M+H-H2O]+ 820.41796 264.4
[M+HCOO]- 882.41890 283.5
[M+CH3COO]- 896.43455 306.0
[M+Na-2H]- 858.39537 305.0
[M]+ 837.42015 318.7
[M]- 837.42125 318.7
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.