CID 54692317

Schembl2899639

Structural Information

Molecular Formula
C24H32FN5O4S
SMILES
CC(C)NC(=S)N(C)CCC1CN(C(=O)C2=C(C(=O)N(C(=O)N12)C(C)C)O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C24H32FN5O4S/c1-14(2)26-23(35)27(5)11-10-18-13-28(12-16-6-8-17(25)9-7-16)21(32)19-20(31)22(33)29(15(3)4)24(34)30(18)19/h6-9,14-15,18,31H,10-13H2,1-5H3,(H,26,35)
InChIKey
IZXLNIZOMPGCJT-UHFFFAOYSA-N
Compound name
1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

505.2159 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.22318 219.9
[M+Na]+ 528.20512 225.6
[M-H]- 504.20862 221.9
[M+NH4]+ 523.24972 223.7
[M+K]+ 544.17906 220.2
[M+H-H2O]+ 488.21316 209.4
[M+HCOO]- 550.21410 226.7
[M+CH3COO]- 564.22975 252.5
[M+Na-2H]- 526.19057 214.1
[M]+ 505.21535 223.3
[M]- 505.21645 223.3
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.