CID 49767777

3-[1-[(2r,5s)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]prop-2-ynyl 2-[[4-[4-[2-[(5-bromo-2-pyridyl)carbamothioylamino]ethyl]piperazin-1-yl]-4-oxo-butanoyl]amino]acetate

Structural Information

Molecular Formula
C30H37BrN8O8S
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C#CCOC(=O)CNC(=O)CCC(=O)N3CCN(CC3)CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C30H37BrN8O8S/c31-21-3-5-23(33-16-21)35-29(48)32-9-10-37-11-13-38(14-12-37)25(42)7-6-24(41)34-17-27(43)46-15-1-2-20-18-39(30(45)36-28(20)44)26-8-4-22(19-40)47-26/h3,5,16,18,22,26,40H,4,6-15,17,19H2,(H,34,41)(H,36,44,45)(H2,32,33,35,48)/t22-,26+/m0/s1
InChIKey
ANZDFJZNEYLCNY-BKMJKUGQSA-N
Compound name
3-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl 2-[[4-[4-[2-[(5-bromopyridin-2-yl)carbamothioylamino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.1638 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.17108 236.9
[M+Na]+ 771.15302 238.1
[M-H]- 747.15652 237.0
[M+NH4]+ 766.19762 229.0
[M+K]+ 787.12696 226.9
[M+H-H2O]+ 731.16106 225.3
[M+HCOO]- 793.16200 235.2
[M+CH3COO]- 807.17765 272.2
[M+Na-2H]- 769.13847 273.8
[M]+ 748.16325 245.6
[M]- 748.16435 245.6
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.