CID 11663543

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

Structural Information

Molecular Formula
C26H27ClFN3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=C(C(=CC=C3)Cl)F)OCC4=CC=CC=C4
InChI
InChI=1S/C26H27ClFN3O5/c27-19-10-6-9-18(25(19)28)16-36-24-13-21(26(33)34)30-31(24)14-23(32)29-20-11-4-5-12-22(20)35-15-17-7-2-1-3-8-17/h1-3,6-10,13,20,22H,4-5,11-12,14-16H2,(H,29,32)(H,33,34)/t20-,22-/m0/s1
InChIKey
ASYNJENJHOCKFO-UNMCSNQZSA-N
Compound name
5-[(3-chloro-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

515.16235 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.16963 218.9
[M+Na]+ 538.15157 222.3
[M-H]- 514.15507 225.6
[M+NH4]+ 533.19617 222.8
[M+K]+ 554.12551 216.1
[M+H-H2O]+ 498.15961 206.5
[M+HCOO]- 560.16055 228.6
[M+CH3COO]- 574.17620 240.6
[M+Na-2H]- 536.13702 213.9
[M]+ 515.16180 219.6
[M]- 515.16290 219.6
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