CID 135434578

2-[3-(2-{2-[(tert-butyl)oxycarbonyl](1,2,3,4-tetrahydroisoquinolyl)}acetylamino)(2-thienyl)]-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C25H26N4O7S
SMILES
CC(C)(C)OC(=O)N1CCC2=CC=CC=C2C1CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C25H26N4O7S/c1-25(2,3)36-24(35)29-10-8-13-6-4-5-7-14(13)16(29)12-17(30)26-15-9-11-37-20(15)21-27-18(23(33)34)19(31)22(32)28-21/h4-7,9,11,16,31H,8,10,12H2,1-3H3,(H,26,30)(H,33,34)(H,27,28,32)
InChIKey
VJJAKOYCVHRSHM-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]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

526.1522 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.15948 220.9
[M+Na]+ 549.14142 224.5
[M-H]- 525.14492 224.0
[M+NH4]+ 544.18602 222.9
[M+K]+ 565.11536 220.3
[M+H-H2O]+ 509.14946 212.8
[M+HCOO]- 571.15040 225.5
[M+CH3COO]- 585.16605 239.9
[M+Na-2H]- 547.12687 218.3
[M]+ 526.15165 222.8
[M]- 526.15275 222.8
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.