CID 11510974

1h-pyrazole-3-carboxylic acid, 1-[2-oxo-2-[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-5-(phenylmethoxy)-

Structural Information

Molecular Formula
C26H29N3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C26H29N3O5/c30-24(27-21-13-7-8-14-23(21)33-17-19-9-3-1-4-10-19)16-29-25(15-22(28-29)26(31)32)34-18-20-11-5-2-6-12-20/h1-6,9-12,15,21,23H,7-8,13-14,16-18H2,(H,27,30)(H,31,32)/t21-,23-/m0/s1
InChIKey
DPAIAFBRVKDSQO-GMAHTHKFSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-phenylmethoxypyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

463.21072 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.21800 208.7
[M+Na]+ 486.19994 209.3
[M-H]- 462.20344 216.1
[M+NH4]+ 481.24454 213.1
[M+K]+ 502.17388 204.9
[M+H-H2O]+ 446.20798 196.3
[M+HCOO]- 508.20892 223.9
[M+CH3COO]- 522.22457 232.1
[M+Na-2H]- 484.18539 206.1
[M]+ 463.21017 206.8
[M]- 463.21127 206.8
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