CID 11655958

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

Structural Information

Molecular Formula
C26H28FN3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC=CC=C3F)OCC4=CC=CC=C4
InChI
InChI=1S/C26H28FN3O5/c27-20-11-5-4-10-19(20)17-35-25-14-22(26(32)33)29-30(25)15-24(31)28-21-12-6-7-13-23(21)34-16-18-8-2-1-3-9-18/h1-5,8-11,14,21,23H,6-7,12-13,15-17H2,(H,28,31)(H,32,33)/t21-,23-/m0/s1
InChIKey
YIHKVXPYZYAGQT-GMAHTHKFSA-N
Compound name
5-[(2-fluorophenyl)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

481.2013 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.20858 212.4
[M+Na]+ 504.19052 214.0
[M-H]- 480.19402 218.8
[M+NH4]+ 499.23512 216.3
[M+K]+ 520.16446 209.1
[M+H-H2O]+ 464.19856 199.3
[M+HCOO]- 526.19950 226.6
[M+CH3COO]- 540.21515 236.0
[M+Na-2H]- 502.17597 208.4
[M]+ 481.20075 210.1
[M]- 481.20185 210.1
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