CID 11719631

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

Structural Information

Molecular Formula
C25H28N4O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CN=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C25H28N4O5/c30-23(27-20-10-4-5-11-22(20)33-16-18-7-2-1-3-8-18)15-29-24(13-21(28-29)25(31)32)34-17-19-9-6-12-26-14-19/h1-3,6-9,12-14,20,22H,4-5,10-11,15-17H2,(H,27,30)(H,31,32)/t20-,22-/m0/s1
InChIKey
DSZQWSGAWLYPSS-UNMCSNQZSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-(pyridin-3-ylmethoxy)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

464.20596 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.21324 207.4
[M+Na]+ 487.19518 208.4
[M-H]- 463.19868 213.7
[M+NH4]+ 482.23978 210.4
[M+K]+ 503.16912 203.9
[M+H-H2O]+ 447.20322 194.4
[M+HCOO]- 509.20416 221.7
[M+CH3COO]- 523.21981 231.9
[M+Na-2H]- 485.18063 205.5
[M]+ 464.20541 205.7
[M]- 464.20651 205.7
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