CID 10226546

Ar-c155858

Structural Information

Molecular Formula
C21H27N5O5S
SMILES
CC1=C(C(=NN1)C)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)CC(C)C)C(=O)N4C[C@@H](CO4)O
InChI
InChI=1S/C21H27N5O5S/c1-10(2)7-25-20-17(18(28)24(5)21(25)30)16(19(29)26-8-13(27)9-31-26)15(32-20)6-14-11(3)22-23-12(14)4/h10,13,27H,6-9H2,1-5H3,(H,22,23)/t13-/m0/s1
InChIKey
ISIVOJWVBJIOFM-ZDUSSCGKSA-N
Compound name
6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(4S)-4-hydroxy-1,2-oxazolidine-2-carbonyl]-3-methyl-1-(2-methylpropyl)thieno[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

106
Patents

461.17328 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.18056 212.0
[M+Na]+ 484.16250 222.4
[M+NH4]+ 479.20710 214.5
[M+K]+ 500.13644 223.6
[M-H]- 460.16600 213.0
[M+Na-2H]- 482.14795 211.3
[M]+ 461.17273 213.8
[M]- 461.17383 213.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe