CID 135434601

2-[3-[[2-(tert-butoxycarbonylamino)-1-phenyl-ethyl]carbamoylamino]-2-thienyl]-5,6-dihydroxy-pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C23H25N5O7S
SMILES
CC(C)(C)OC(=O)NCC(C1=CC=CC=C1)NC(=O)NC2=C(SC=C2)C3=NC(=C(C(=O)N3)O)C(=O)O
InChI
InChI=1S/C23H25N5O7S/c1-23(2,3)35-22(34)24-11-14(12-7-5-4-6-8-12)26-21(33)25-13-9-10-36-17(13)18-27-15(20(31)32)16(29)19(30)28-18/h4-10,14,29H,11H2,1-3H3,(H,24,34)(H,31,32)(H2,25,26,33)(H,27,28,30)
InChIKey
UEEOWAMOAHSASF-UHFFFAOYSA-N
Compound name
5-hydroxy-2-[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylethyl]carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.14746 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.15474 216.1
[M+Na]+ 538.13668 217.5
[M-H]- 514.14018 219.8
[M+NH4]+ 533.18128 218.0
[M+K]+ 554.11062 214.4
[M+H-H2O]+ 498.14472 207.1
[M+HCOO]- 560.14566 226.9
[M+CH3COO]- 574.16131 241.0
[M+Na-2H]- 536.12213 215.0
[M]+ 515.14691 217.4
[M]- 515.14801 217.4
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.