CID 11592367

Schembl14078457

Structural Information

Molecular Formula
C33H40N4O6
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)OCC5=CC=CC=C5
InChI
InChI=1S/C33H40N4O6/c38-31(34-25-15-7-9-17-29(25)42-21-23-11-3-1-4-12-23)20-37-28(19-27(36-37)33(40)41)32(39)35-26-16-8-10-18-30(26)43-22-24-13-5-2-6-14-24/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H,34,38)(H,35,39)(H,40,41)/t25-,26-,29-,30-/m0/s1
InChIKey
PPAOXCZFZPQEAM-ATACATFBSA-N
Compound name
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

588.2948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30208 233.7
[M+Na]+ 611.28402 228.8
[M-H]- 587.28752 242.4
[M+NH4]+ 606.32862 231.7
[M+K]+ 627.25796 225.1
[M+H-H2O]+ 571.29206 220.0
[M+HCOO]- 633.29300 243.8
[M+CH3COO]- 647.30865 258.3
[M+Na-2H]- 609.26947 227.4
[M]+ 588.29425 227.2
[M]- 588.29535 227.2
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