CID 5481916

2-[(4-chlorophenyl)methoxy]-n-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-methyl-thiazole-5-carboxamide

Structural Information

Molecular Formula
C24H22ClF2N5O3S
SMILES
CC1=C(SC(=N1)OCC2=CC=C(C=C2)Cl)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C24H22ClF2N5O3S/c1-14-21(36-23(30-14)35-10-16-3-5-17(25)6-4-16)22(33)31-15(2)24(34,11-32-13-28-12-29-32)19-8-7-18(26)9-20(19)27/h3-9,12-13,15,34H,10-11H2,1-2H3,(H,31,33)/t15-,24-/m1/s1
InChIKey
KIUMORPXSJWSRL-OYLFLEFRSA-N
Compound name
2-[(4-chlorophenyl)methoxy]-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.11 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.11728 218.7
[M+Na]+ 556.09922 227.6
[M-H]- 532.10272 225.0
[M+NH4]+ 551.14382 223.1
[M+K]+ 572.07316 220.1
[M+H-H2O]+ 516.10726 207.5
[M+HCOO]- 578.10820 225.6
[M+CH3COO]- 592.12385 240.8
[M+Na-2H]- 554.08467 214.6
[M]+ 533.10945 225.3
[M]- 533.11055 225.3
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.