CID 16074273

Schembl14078609

Structural Information

Molecular Formula
C41H57N5O7
SMILES
CCOCCN(CCOCC)C(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C41H57N5O7/c1-3-50-25-23-45(24-26-51-4-2)41(49)35-27-36(40(48)43-34-20-12-14-22-38(34)53-30-32-17-9-6-10-18-32)46(44-35)28-39(47)42-33-19-11-13-21-37(33)52-29-31-15-7-5-8-16-31/h5-10,15-18,27,33-34,37-38H,3-4,11-14,19-26,28-30H2,1-2H3,(H,42,47)(H,43,48)/t33-,34-,37-,38-/m0/s1
InChIKey
ROFINRMJKVINSR-JOJDORDVSA-N
Compound name
3-N,3-N-bis(2-ethoxyethyl)-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

731.4258 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.43308 266.3
[M+Na]+ 754.41502 256.8
[M-H]- 730.41852 275.7
[M+NH4]+ 749.45962 259.0
[M+K]+ 770.38896 255.4
[M+H-H2O]+ 714.42306 250.7
[M+HCOO]- 776.42400 276.6
[M+CH3COO]- 790.43965 291.1
[M+Na-2H]- 752.40047 257.9
[M]+ 731.42525 265.6
[M]- 731.42635 265.6
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