CID 23628014

Pmid25666693-compound-67

Structural Information

Molecular Formula
C25H25F2N3O4
SMILES
CC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C(=O)NC4=CC(=C(C(=C4)F)OC(C)C)F)CO
InChI
InChI=1S/C25H25F2N3O4/c1-14(2)34-24-19(26)9-16(10-20(24)27)29-25(32)18-5-4-6-21-23(18)33-13-17(12-31)30(21)22-8-7-15(3)11-28-22/h4-11,14,17,31H,12-13H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKey
IUQNHNNDFBOZEL-KRWDZBQOSA-N
Compound name
(3S)-N-(3,5-difluoro-4-propan-2-yloxyphenyl)-3-(hydroxymethyl)-4-(5-methylpyridin-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

469.1813 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18858 216.5
[M+Na]+ 492.17052 228.5
[M+NH4]+ 487.21512 220.1
[M+K]+ 508.14446 222.3
[M-H]- 468.17402 219.6
[M+Na-2H]- 490.15597 220.1
[M]+ 469.18075 218.9
[M]- 469.18185 218.9
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