CID 67289290

274693-26-4

Structural Information

Molecular Formula
C26H32F2N6O4S
SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)OCCO)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)F)F
InChI
InChI=1S/C26H32F2N6O4S/c1-4-9-39-25-30-23(29-17-11-14(17)13-5-6-15(27)16(28)10-13)20-24(31-25)34(33-32-20)18-12-19(36-8-7-35)22-21(18)37-26(2,3)38-22/h5-6,10,14,17-19,21-22,35H,4,7-9,11-12H2,1-3H3,(H,29,30,31)/t14-,17+,18+,19-,21-,22+/m0/s1
InChIKey
WLEOHEIRUFTYCF-FYEBJQQMSA-N
Compound name
2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

562.2174 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.22468 224.4
[M+Na]+ 585.20662 236.0
[M-H]- 561.21012 231.9
[M+NH4]+ 580.25122 225.3
[M+K]+ 601.18056 229.9
[M+H-H2O]+ 545.21466 217.7
[M+HCOO]- 607.21560 230.6
[M+CH3COO]- 621.23125 230.8
[M+Na-2H]- 583.19207 217.0
[M]+ 562.21685 235.0
[M]- 562.21795 235.0
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

patents stripe