CID 135411079

Schembl14078561

Structural Information

Molecular Formula
C33H41N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C=NO)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C33H41N5O5/c39-32(35-27-15-7-9-17-30(27)42-22-24-11-3-1-4-12-24)21-38-29(19-26(37-38)20-34-41)33(40)36-28-16-8-10-18-31(28)43-23-25-13-5-2-6-14-25/h1-6,11-14,19-20,27-28,30-31,41H,7-10,15-18,21-23H2,(H,35,39)(H,36,40)/t27-,28-,30-,31-/m0/s1
InChIKey
HSTGDQZBHQLTSM-QMMMHVTISA-N
Compound name
5-(hydroxyiminomethyl)-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

587.3108 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31808 233.6
[M+Na]+ 610.30002 228.9
[M-H]- 586.30352 243.4
[M+NH4]+ 605.34462 232.2
[M+K]+ 626.27396 224.5
[M+H-H2O]+ 570.30806 219.1
[M+HCOO]- 632.30900 247.0
[M+CH3COO]- 646.32465 261.8
[M+Na-2H]- 608.28547 229.3
[M]+ 587.31025 227.3
[M]- 587.31135 227.3
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