CID 16074246

Schembl14078566

Structural Information

Molecular Formula
C33H41N5O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=C(C(=N2)C(=O)O)N)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C33H41N5O6/c34-29-30(33(41)42)37-38(19-28(39)35-24-15-7-9-17-26(24)43-20-22-11-3-1-4-12-22)31(29)32(40)36-25-16-8-10-18-27(25)44-21-23-13-5-2-6-14-23/h1-6,11-14,24-27H,7-10,15-21,34H2,(H,35,39)(H,36,40)(H,41,42)/t24-,25-,26-,27-/m0/s1
InChIKey
IGVMIQZISJWRLA-FWEHEUNISA-N
Compound name
4-amino-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

603.30566 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.31294 235.3
[M+Na]+ 626.29488 230.4
[M-H]- 602.29838 243.9
[M+NH4]+ 621.33948 232.4
[M+K]+ 642.26882 227.0
[M+H-H2O]+ 586.30292 221.9
[M+HCOO]- 648.30386 245.8
[M+CH3COO]- 662.31951 264.9
[M+Na-2H]- 624.28033 228.7
[M]+ 603.30511 228.0
[M]- 603.30621 228.0
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.