CID 11649909

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[3-(2-fluorophenoxy)phenyl]methoxy]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C32H32FN3O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC(=CC=C3)OC4=CC=CC=C4F)OCC5=CC=CC=C5
InChI
InChI=1S/C32H32FN3O6/c33-25-13-4-6-15-28(25)42-24-12-8-11-23(17-24)21-41-31-18-27(32(38)39)35-36(31)19-30(37)34-26-14-5-7-16-29(26)40-20-22-9-2-1-3-10-22/h1-4,6,8-13,15,17-18,26,29H,5,7,14,16,19-21H2,(H,34,37)(H,38,39)/t26-,29-/m0/s1
InChIKey
SAPHPRVDZKZSOO-WNJJXGMVSA-N
Compound name
5-[[3-(2-fluorophenoxy)phenyl]methoxy]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

573.22754 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.23482 233.3
[M+Na]+ 596.21676 233.5
[M-H]- 572.22026 242.3
[M+NH4]+ 591.26136 232.6
[M+K]+ 612.19070 228.5
[M+H-H2O]+ 556.22480 218.3
[M+HCOO]- 618.22574 246.3
[M+CH3COO]- 632.24139 252.8
[M+Na-2H]- 594.20221 228.2
[M]+ 573.22699 231.7
[M]- 573.22809 231.7
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