CID 11614231

1h-pyrazole-3-carboxylic acid, 1-[2-oxo-2-[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-5-[[2-[(phenylsulfonyl)methyl]phenyl]methoxy]-

Structural Information

Molecular Formula
C33H35N3O7S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC=CC=C3CS(=O)(=O)C4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C33H35N3O7S/c37-31(34-28-17-9-10-18-30(28)42-21-24-11-3-1-4-12-24)20-36-32(19-29(35-36)33(38)39)43-22-25-13-7-8-14-26(25)23-44(40,41)27-15-5-2-6-16-27/h1-8,11-16,19,28,30H,9-10,17-18,20-23H2,(H,34,37)(H,38,39)/t28-,30-/m0/s1
InChIKey
JVHSOVWVSJKNAR-JDXGNMNLSA-N
Compound name
5-[[2-(benzenesulfonylmethyl)phenyl]methoxy]-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

617.21954 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.22682 241.4
[M+Na]+ 640.20876 241.0
[M-H]- 616.21226 251.4
[M+NH4]+ 635.25336 239.5
[M+K]+ 656.18270 236.4
[M+H-H2O]+ 600.21680 229.3
[M+HCOO]- 662.21774 250.0
[M+CH3COO]- 676.23339 256.6
[M+Na-2H]- 638.19421 238.6
[M]+ 617.21899 242.7
[M]- 617.22009 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

patents stripe