CID 16074265

Schembl14078595

Structural Information

Molecular Formula
C40H52N6O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCCCN3CCCC3=O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H52N6O6/c47-37(42-31-17-7-9-19-35(31)51-27-29-13-3-1-4-14-29)26-46-34(25-33(44-46)39(49)41-22-12-24-45-23-11-21-38(45)48)40(50)43-32-18-8-10-20-36(32)52-28-30-15-5-2-6-16-30/h1-6,13-16,25,31-32,35-36H,7-12,17-24,26-28H2,(H,41,49)(H,42,47)(H,43,50)/t31-,32-,35-,36-/m0/s1
InChIKey
NXSSAPOAMLSWPF-VOIOCNMVSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

712.39484 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.40212 253.7
[M+Na]+ 735.38406 244.8
[M-H]- 711.38756 264.7
[M+NH4]+ 730.42866 247.0
[M+K]+ 751.35800 241.3
[M+H-H2O]+ 695.39210 239.1
[M+HCOO]- 757.39304 262.0
[M+CH3COO]- 771.40869 283.7
[M+Na-2H]- 733.36951 243.8
[M]+ 712.39429 246.4
[M]- 712.39539 246.4
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