CID 11719723

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

Structural Information

Molecular Formula
C24H27N3O5S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CSC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C24H27N3O5S/c28-22(25-19-8-4-5-9-21(19)31-14-17-6-2-1-3-7-17)13-27-23(12-20(26-27)24(29)30)32-15-18-10-11-33-16-18/h1-3,6-7,10-12,16,19,21H,4-5,8-9,13-15H2,(H,25,28)(H,29,30)/t19-,21-/m0/s1
InChIKey
SUYMSIMCCTWQET-FPOVZHCZSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-(thiophen-3-ylmethoxy)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

469.16714 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.17442 208.2
[M+Na]+ 492.15636 211.4
[M-H]- 468.15986 217.2
[M+NH4]+ 487.20096 215.7
[M+K]+ 508.13030 207.1
[M+H-H2O]+ 452.16440 198.8
[M+HCOO]- 514.16534 222.3
[M+CH3COO]- 528.18099 229.1
[M+Na-2H]- 490.14181 203.5
[M]+ 469.16659 211.0
[M]- 469.16769 211.0
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