CID 45267622

Chembl539385

Structural Information

Molecular Formula
C36H61N7O6
SMILES
CCCN(C(=O)NC(C)(C)C)NC(=O)[C@@H]1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN3C(=O)C4CCC(C4)C3=O)C(C)(C)C
InChI
InChI=1S/C36H61N7O6/c1-13-16-43(32(49)39-35(8,9)10)40-27(44)25-24-22(36(24,11)12)18-41(25)30(47)26(34(5,6)7)38-31(48)37-23(33(2,3)4)19-42-28(45)20-14-15-21(17-20)29(42)46/h20-26H,13-19H2,1-12H3,(H,39,49)(H,40,44)(H2,37,38,48)/t20?,21?,22-,23+,24-,25-,26+/m0/s1
InChIKey
QOYQVFFLPDFOJG-CBLHLIPFSA-N
Compound name
3-tert-butyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.4683 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.47558 236.0
[M+Na]+ 710.45752 241.8
[M-H]- 686.46102 236.4
[M+NH4]+ 705.50212 238.8
[M+K]+ 726.43146 236.0
[M+H-H2O]+ 670.46556 216.1
[M+HCOO]- 732.46650 240.4
[M+CH3COO]- 746.48215 293.1
[M+Na-2H]- 708.44297 257.8
[M]+ 687.46775 258.6
[M]- 687.46885 258.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.