CID 11678173

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

Structural Information

Molecular Formula
C26H27Cl2N3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=C(C=CC(=C3)Cl)Cl)OCC4=CC=CC=C4
InChI
InChI=1S/C26H27Cl2N3O5/c27-19-10-11-20(28)18(12-19)16-36-25-13-22(26(33)34)30-31(25)14-24(32)29-21-8-4-5-9-23(21)35-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21,23H,4-5,8-9,14-16H2,(H,29,32)(H,33,34)/t21-,23-/m0/s1
InChIKey
OPMGSMQXHPSBIF-GMAHTHKFSA-N
Compound name
5-[(2,5-dichlorophenyl)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

531.13275 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.14003 220.9
[M+Na]+ 554.12197 224.6
[M-H]- 530.12547 228.3
[M+NH4]+ 549.16657 224.9
[M+K]+ 570.09591 218.3
[M+H-H2O]+ 514.13001 209.9
[M+HCOO]- 576.13095 226.7
[M+CH3COO]- 590.14660 241.5
[M+Na-2H]- 552.10742 215.9
[M]+ 531.13220 224.2
[M]- 531.13330 224.2
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