CID 16074266

1h-pyrazole-3-carboxylic acid, 1-[2-oxo-2-[[(1s,2s)-2-(phenylthio)cyclopentyl]amino]ethyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-

Structural Information

Molecular Formula
C31H36N4O5S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)N[C@H]3CCC[C@@H]3SC4=CC=CC=C4)C(=O)O)OCC5=CC=CC=C5
InChI
InChI=1S/C31H36N4O5S/c36-29(32-24-15-9-17-28(24)41-22-12-5-2-6-13-22)19-35-26(18-25(34-35)31(38)39)30(37)33-23-14-7-8-16-27(23)40-20-21-10-3-1-4-11-21/h1-6,10-13,18,23-24,27-28H,7-9,14-17,19-20H2,(H,32,36)(H,33,37)(H,38,39)/t23-,24-,27-,28-/m0/s1
InChIKey
KOFBKRSFDHNQNE-LSGCGUROSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylsulfanylcyclopentyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.24066 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.24794 231.0
[M+Na]+ 599.22988 228.8
[M-H]- 575.23338 241.3
[M+NH4]+ 594.27448 232.9
[M+K]+ 615.20382 224.3
[M+H-H2O]+ 559.23792 220.7
[M+HCOO]- 621.23886 239.9
[M+CH3COO]- 635.25451 252.6
[M+Na-2H]- 597.21533 223.1
[M]+ 576.24011 228.1
[M]- 576.24121 228.1
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.