CID 9575138

[(z)-[amino-[4-[3-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-oxo-thieno[3,2-d]pyrimidin-6-yl]phenyl]methylene]amino] acetate

Structural Information

Molecular Formula
C27H23F2N7O4S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)SC(=C4)C5=CC=C(C=C5)/C(=N/OC(=O)C)/N
InChI
InChI=1S/C27H23F2N7O4S/c1-15(27(39,11-35-13-31-12-33-35)20-8-7-19(28)9-21(20)29)36-14-32-22-10-23(41-24(22)26(36)38)17-3-5-18(6-4-17)25(30)34-40-16(2)37/h3-10,12-15,39H,11H2,1-2H3,(H2,30,34)/t15-,27-/m1/s1
InChIKey
DAMXFQWWKQQSQO-YVORESIASA-N
Compound name
[(Z)-[amino-[4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]phenyl]methylidene]amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.15 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.15728 230.6
[M+Na]+ 602.13922 238.6
[M-H]- 578.14272 237.9
[M+NH4]+ 597.18382 231.5
[M+K]+ 618.11316 232.1
[M+H-H2O]+ 562.14726 219.3
[M+HCOO]- 624.14820 240.6
[M+CH3COO]- 638.16385 236.3
[M+Na-2H]- 600.12467 228.4
[M]+ 579.14945 235.3
[M]- 579.15055 235.3
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

No patent data available for this compound.