CID 16074304

1-[2-[[(1s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[2-[(3,5-dimethylpyrazol-1-yl)methoxy]-5-methyl-phenyl]carbamoyl]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C33H38N6O6
SMILES
CC1=CC(=C(C=C1)OCN2C(=CC(=N2)C)C)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCCC4OCC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C33H38N6O6/c1-21-13-14-30(45-20-39-23(3)16-22(2)36-39)26(15-21)35-32(41)28-17-27(33(42)43)37-38(28)18-31(40)34-25-11-7-8-12-29(25)44-19-24-9-5-4-6-10-24/h4-6,9-10,13-17,25,29H,7-8,11-12,18-20H2,1-3H3,(H,34,40)(H,35,41)(H,42,43)/t25-,29?/m0/s1
InChIKey
TVPJNSVMNTXFRN-GMMLNUAGSA-N
Compound name
5-[[2-[(3,5-dimethylpyrazol-1-yl)methoxy]-5-methylphenyl]carbamoyl]-1-[2-oxo-2-[[(1S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2853 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.29258 240.5
[M+Na]+ 637.27452 241.3
[M-H]- 613.27802 250.8
[M+NH4]+ 632.31912 238.0
[M+K]+ 653.24846 237.1
[M+H-H2O]+ 597.28256 227.5
[M+HCOO]- 659.28350 254.4
[M+CH3COO]- 673.29915 265.2
[M+Na-2H]- 635.25997 233.4
[M]+ 614.28475 242.7
[M]- 614.28585 242.7
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

No patent data available for this compound.