CID 16074259

Schembl14078586

Structural Information

Molecular Formula
C33H42N4O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)CO)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C33H42N4O5/c38-21-26-19-29(33(40)35-28-16-8-10-18-31(28)42-23-25-13-5-2-6-14-25)37(36-26)20-32(39)34-27-15-7-9-17-30(27)41-22-24-11-3-1-4-12-24/h1-6,11-14,19,27-28,30-31,38H,7-10,15-18,20-23H2,(H,34,39)(H,35,40)/t27-,28-,30-,31-/m0/s1
InChIKey
JYCJJVFGTMRQHI-QMMMHVTISA-N
Compound name
5-(hydroxymethyl)-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

574.3155 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.32278 233.0
[M+Na]+ 597.30472 228.5
[M-H]- 573.30822 241.5
[M+NH4]+ 592.34932 231.8
[M+K]+ 613.27866 223.6
[M+H-H2O]+ 557.31276 218.9
[M+HCOO]- 619.31370 243.7
[M+CH3COO]- 633.32935 255.6
[M+Na-2H]- 595.29017 227.1
[M]+ 574.31495 226.3
[M]- 574.31605 226.3
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