CID 11519777

1h-pyrazole-3-carboxylic acid, 1-[2-[[(1s,2s)-2-(4-morpholinyl)cyclohexyl]amino]-2-oxoethyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-

Structural Information

Molecular Formula
C30H41N5O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)N5CCOCC5
InChI
InChI=1S/C30H41N5O6/c36-28(31-22-10-4-6-12-25(22)34-14-16-40-17-15-34)19-35-26(18-24(33-35)30(38)39)29(37)32-23-11-5-7-13-27(23)41-20-21-8-2-1-3-9-21/h1-3,8-9,18,22-23,25,27H,4-7,10-17,19-20H2,(H,31,36)(H,32,37)(H,38,39)/t22-,23-,25-,27-/m0/s1
InChIKey
IJDGZGKHVVFZBQ-QNWDWTFCSA-N
Compound name
1-[2-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]amino]-2-oxoethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.30566 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.31294 229.0
[M+Na]+ 590.29488 223.0
[M-H]- 566.29838 236.5
[M+NH4]+ 585.33948 225.1
[M+K]+ 606.26882 220.6
[M+H-H2O]+ 550.30292 215.4
[M+HCOO]- 612.30386 233.7
[M+CH3COO]- 626.31951 254.5
[M+Na-2H]- 588.28033 221.5
[M]+ 567.30511 218.8
[M]- 567.30621 218.8
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.