CID 11591374

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

Structural Information

Molecular Formula
C26H28ClN3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC(=CC=C3)Cl)OCC4=CC=CC=C4
InChI
InChI=1S/C26H28ClN3O5/c27-20-10-6-9-19(13-20)17-35-25-14-22(26(32)33)29-30(25)15-24(31)28-21-11-4-5-12-23(21)34-16-18-7-2-1-3-8-18/h1-3,6-10,13-14,21,23H,4-5,11-12,15-17H2,(H,28,31)(H,32,33)/t21-,23-/m0/s1
InChIKey
VSMCRCQULMCCDZ-GMAHTHKFSA-N
Compound name
5-[(3-chlorophenyl)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

497.17175 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.17903 215.7
[M+Na]+ 520.16097 218.1
[M-H]- 496.16447 223.4
[M+NH4]+ 515.20557 220.1
[M+K]+ 536.13491 212.4
[M+H-H2O]+ 480.16901 204.0
[M+HCOO]- 542.16995 226.5
[M+CH3COO]- 556.18560 236.7
[M+Na-2H]- 518.14642 212.0
[M]+ 497.17120 216.9
[M]- 497.17230 216.9
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