CID 16073172

1-[2-[[(1s,2s)-2-(cyclohexylmethoxy)cyclohexyl]amino]-2-oxo-ethyl]-5-(o-tolylmethoxy)pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C27H37N3O5
SMILES
CC1=CC=CC=C1COC2=CC(=NN2CC(=O)N[C@H]3CCCC[C@@H]3OCC4CCCCC4)C(=O)O
InChI
InChI=1S/C27H37N3O5/c1-19-9-5-6-12-21(19)18-35-26-15-23(27(32)33)29-30(26)16-25(31)28-22-13-7-8-14-24(22)34-17-20-10-3-2-4-11-20/h5-6,9,12,15,20,22,24H,2-4,7-8,10-11,13-14,16-18H2,1H3,(H,28,31)(H,32,33)/t22-,24-/m0/s1
InChIKey
HDFKBZLENPXZMN-UPVQGACJSA-N
Compound name
1-[2-[[(1S,2S)-2-(cyclohexylmethoxy)cyclohexyl]amino]-2-oxoethyl]-5-[(2-methylphenyl)methoxy]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.27332 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.28060 216.2
[M+Na]+ 506.26254 214.4
[M-H]- 482.26604 222.5
[M+NH4]+ 501.30714 219.9
[M+K]+ 522.23648 210.3
[M+H-H2O]+ 466.27058 204.1
[M+HCOO]- 528.27152 226.8
[M+CH3COO]- 542.28717 237.6
[M+Na-2H]- 504.24799 209.5
[M]+ 483.27277 211.0
[M]- 483.27387 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

No patent data available for this compound.