CID 474874

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

Structural Information

Molecular Formula
C42H61N9O8S
SMILES
CCC1=C(N(C(=O)NC1=O)CCCCC(=O)NCCCCCCCCCCNC(=O)CCN2C(=O)C(=CN(C2=O)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-])C)SC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C42H61N9O8S/c1-5-32-38(55)46-41(57)50(40(32)60-31-23-28(2)22-29(3)24-31)20-15-12-16-35(53)44-18-13-10-8-6-7-9-11-14-19-45-36(54)17-21-49-39(56)30(4)26-51(42(49)58)37-25-33(47-48-43)34(27-52)59-37/h22-24,26,33-34,37,52H,5-21,25,27H2,1-4H3,(H,44,53)(H,45,54)(H,46,55,57)/t33-,34+,37+/m0/s1
InChIKey
IYDPQFYEVNDKDY-YTFBDJPQSA-N
Compound name
N-[10-[3-[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-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

851.4364 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.44368 282.8
[M+Na]+ 874.42562 290.1
[M-H]- 850.42912 280.2
[M+NH4]+ 869.47022 286.4
[M+K]+ 890.39956 279.6
[M+H-H2O]+ 834.43366 268.0
[M+HCOO]- 896.43460 286.9
[M+CH3COO]- 910.45025 311.5
[M+Na-2H]- 872.41107 308.7
[M]+ 851.43585 322.5
[M]- 851.43695 322.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.