CID 11670747

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

Structural Information

Molecular Formula
C30H31N3O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC4=CC=CC=C4C=C3)OCC5=CC=CC=C5
InChI
InChI=1S/C30H31N3O5/c34-28(31-25-12-6-7-13-27(25)37-19-21-8-2-1-3-9-21)18-33-29(17-26(32-33)30(35)36)38-20-22-14-15-23-10-4-5-11-24(23)16-22/h1-5,8-11,14-17,25,27H,6-7,12-13,18-20H2,(H,31,34)(H,35,36)/t25-,27-/m0/s1
InChIKey
LBEOBDZISIKJNW-BDYUSTAISA-N
Compound name
5-(naphthalen-2-ylmethoxy)-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

513.2264 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.23368 220.9
[M+Na]+ 536.21562 222.5
[M-H]- 512.21912 229.3
[M+NH4]+ 531.26022 224.1
[M+K]+ 552.18956 217.0
[M+H-H2O]+ 496.22366 207.9
[M+HCOO]- 558.22460 235.4
[M+CH3COO]- 572.24025 226.1
[M+Na-2H]- 534.20107 219.3
[M]+ 513.22585 220.6
[M]- 513.22695 220.6
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