CID 16074232

Schembl14078548

Structural Information

Molecular Formula
C34H42N4O6
SMILES
CN([C@H]1CCCC[C@@H]1OCC2=CC=CC=C2)C(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C34H42N4O6/c1-37(28-17-9-11-19-31(28)44-23-25-14-6-3-7-15-25)33(40)29-20-27(34(41)42)36-38(29)21-32(39)35-26-16-8-10-18-30(26)43-22-24-12-4-2-5-13-24/h2-7,12-15,20,26,28,30-31H,8-11,16-19,21-23H2,1H3,(H,35,39)(H,41,42)/t26-,28-,30-,31-/m0/s1
InChIKey
QUXCGKRMWWVTBT-DIDQOILCSA-N
Compound name
5-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]-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

602.3104 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.31768 238.3
[M+Na]+ 625.29962 233.0
[M-H]- 601.30312 248.2
[M+NH4]+ 620.34422 236.2
[M+K]+ 641.27356 230.5
[M+H-H2O]+ 585.30766 224.5
[M+HCOO]- 647.30860 248.5
[M+CH3COO]- 661.32425 263.8
[M+Na-2H]- 623.28507 230.8
[M]+ 602.30985 233.3
[M]- 602.31095 233.3
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