CID 11614677

Schembl14078427

Structural Information

Molecular Formula
C42H51N5O7
SMILES
COC1=CC(=C(C=C1)CNC(=O)C2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OC
InChI
InChI=1S/C42H51N5O7/c1-51-32-22-21-31(39(23-32)52-2)25-43-41(49)35-24-36(42(50)45-34-18-10-12-20-38(34)54-28-30-15-7-4-8-16-30)47(46-35)26-40(48)44-33-17-9-11-19-37(33)53-27-29-13-5-3-6-14-29/h3-8,13-16,21-24,33-34,37-38H,9-12,17-20,25-28H2,1-2H3,(H,43,49)(H,44,48)(H,45,50)/t33-,34-,37-,38-/m0/s1
InChIKey
IYHXFDPGWZWKNU-JOJDORDVSA-N
Compound name
3-N-[(2,4-dimethoxyphenyl)methyl]-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

737.37885 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.38613 263.4
[M+Na]+ 760.36807 255.9
[M-H]- 736.37157 275.3
[M+NH4]+ 755.41267 255.1
[M+K]+ 776.34201 253.4
[M+H-H2O]+ 720.37611 247.3
[M+HCOO]- 782.37705 273.6
[M+CH3COO]- 796.39270 290.2
[M+Na-2H]- 758.35352 256.2
[M]+ 737.37830 259.9
[M]- 737.37940 259.9
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