CID 11577793

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

Structural Information

Molecular Formula
C32H32ClN3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC=CC=C3C4=CC(=CC=C4)Cl)OCC5=CC=CC=C5
InChI
InChI=1S/C32H32ClN3O5/c33-25-13-8-12-23(17-25)26-14-5-4-11-24(26)21-41-31-18-28(32(38)39)35-36(31)19-30(37)34-27-15-6-7-16-29(27)40-20-22-9-2-1-3-10-22/h1-5,8-14,17-18,27,29H,6-7,15-16,19-21H2,(H,34,37)(H,38,39)/t27-,29-/m0/s1
InChIKey
TTZZINNMRYHMHU-YTMVLYRLSA-N
Compound name
5-[[2-(3-chlorophenyl)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

573.20306 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.21034 234.9
[M+Na]+ 596.19228 236.3
[M-H]- 572.19578 245.2
[M+NH4]+ 591.23688 235.6
[M+K]+ 612.16622 229.8
[M+H-H2O]+ 556.20032 221.4
[M+HCOO]- 618.20126 244.5
[M+CH3COO]- 632.21691 239.1
[M+Na-2H]- 594.17773 229.8
[M]+ 573.20251 235.7
[M]- 573.20361 235.7
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