CID 11548774

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[2-(4-carboxyphenyl)phenyl]methoxy]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C33H33N3O7
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC=CC=C3C4=CC=C(C=C4)C(=O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C33H33N3O7/c37-30(34-27-12-6-7-13-29(27)42-20-22-8-2-1-3-9-22)19-36-31(18-28(35-36)33(40)41)43-21-25-10-4-5-11-26(25)23-14-16-24(17-15-23)32(38)39/h1-5,8-11,14-18,27,29H,6-7,12-13,19-21H2,(H,34,37)(H,38,39)(H,40,41)/t27-,29-/m0/s1
InChIKey
QTMNDTFVIJAILD-YTMVLYRLSA-N
Compound name
5-[[2-(4-carboxyphenyl)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

583.2319 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.23918 233.7
[M+Na]+ 606.22112 232.5
[M-H]- 582.22462 242.9
[M+NH4]+ 601.26572 231.7
[M+K]+ 622.19506 228.5
[M+H-H2O]+ 566.22916 220.3
[M+HCOO]- 628.23010 245.4
[M+CH3COO]- 642.24575 253.9
[M+Na-2H]- 604.20657 228.1
[M]+ 583.23135 231.9
[M]- 583.23245 231.9
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