CID 135434672

5,6-dihydroxy-2-(4-{[(2-oxo(1h,3h,4h,5h-benzo[f]azepin-3-yl))amino]carbonylamino}(3-thienyl))pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C20H17N5O6S
SMILES
C1CC2=CC=CC=C2NC(=O)C1NC(=O)NC3=CSC=C3C4=NC(=C(C(=O)N4)O)C(=O)O
InChI
InChI=1S/C20H17N5O6S/c26-15-14(19(29)30)24-16(25-18(15)28)10-7-32-8-13(10)23-20(31)22-12-6-5-9-3-1-2-4-11(9)21-17(12)27/h1-4,7-8,12,26H,5-6H2,(H,21,27)(H,29,30)(H2,22,23,31)(H,24,25,28)
InChIKey
PRJOWUICFNVPBY-UHFFFAOYSA-N
Compound name
5-hydroxy-6-oxo-2-[4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamoylamino]thiophen-3-yl]-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.08997 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.09725 206.6
[M+Na]+ 478.07919 210.6
[M-H]- 454.08269 210.5
[M+NH4]+ 473.12379 210.4
[M+K]+ 494.05313 210.7
[M+H-H2O]+ 438.08723 197.3
[M+HCOO]- 500.08817 214.8
[M+CH3COO]- 514.10382 211.7
[M+Na-2H]- 476.06464 204.7
[M]+ 455.08942 201.4
[M]- 455.09052 201.4
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.