CID 135434599

2-(3-{2-[(tert-butoxy)carbonylamino]-2-naphthylacetylamino}(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C26H24N4O7S
SMILES
CC(C)(C)OC(=O)NC(C1=CC=CC2=CC=CC=C21)C(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C26H24N4O7S/c1-26(2,3)37-25(36)29-17(15-10-6-8-13-7-4-5-9-14(13)15)22(32)27-16-11-12-38-20(16)21-28-18(24(34)35)19(31)23(33)30-21/h4-12,17,31H,1-3H3,(H,27,32)(H,29,36)(H,34,35)(H,28,30,33)
InChIKey
LKLPETXOKPKLQU-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1366 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.14388 221.8
[M+Na]+ 559.12582 225.5
[M-H]- 535.12932 226.9
[M+NH4]+ 554.17042 224.2
[M+K]+ 575.09976 222.0
[M+H-H2O]+ 519.13386 213.4
[M+HCOO]- 581.13480 231.5
[M+CH3COO]- 595.15045 243.9
[M+Na-2H]- 557.11127 222.1
[M]+ 536.13605 225.8
[M]- 536.13715 225.8
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.