CID 23628075

Pmid25666693-compound-68

Structural Information

Molecular Formula
C24H20F5N3O4
SMILES
CC1=CN=C(C=C1)N2[C@H](COC3=C(C=CC=C32)C(=O)NC4=CC(=C(C(=C4)F)OCC(F)(F)F)F)CO
InChI
InChI=1S/C24H20F5N3O4/c1-13-5-6-20(30-9-13)32-15(10-33)11-35-21-16(3-2-4-19(21)32)23(34)31-14-7-17(25)22(18(26)8-14)36-12-24(27,28)29/h2-9,15,33H,10-12H2,1H3,(H,31,34)/t15-/m0/s1
InChIKey
RPAMBIQBMQRYLH-HNNXBMFYSA-N
Compound name
(3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-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

8
Patents

509.1374 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.14468 213.1
[M+Na]+ 532.12662 220.2
[M+NH4]+ 527.17122 213.8
[M+K]+ 548.10056 215.6
[M-H]- 508.13012 210.7
[M+Na-2H]- 530.11207 214.0
[M]+ 509.13685 213.0
[M]- 509.13795 213.0
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