CID 45269355

Chembl556324

Structural Information

Molecular Formula
C36H60N6O7
SMILES
CCCN(C(=O)OC(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/C36H60N6O7/c1-13-16-42(32(48)49-35(8,9)10)39-27(43)25-24-22(36(24,11)12)18-40(25)30(46)26(34(5,6)7)38-31(47)37-23(33(2,3)4)19-41-28(44)20-14-15-21(17-20)29(41)45/h20-26H,13-19H2,1-12H3,(H,39,43)(H2,37,38,47)/t20?,21?,22-,23+,24-,25-,26+/m0/s1
InChIKey
OUFQEIFJTYAEEW-CBLHLIPFSA-N
Compound name
tert-butyl N-[[(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]-N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.45233 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.45961 234.3
[M+Na]+ 711.44155 240.3
[M-H]- 687.44505 235.0
[M+NH4]+ 706.48615 237.1
[M+K]+ 727.41549 233.2
[M+H-H2O]+ 671.44959 214.6
[M+HCOO]- 733.45053 238.7
[M+CH3COO]- 747.46618 290.1
[M+Na-2H]- 709.42700 254.3
[M]+ 688.45178 254.9
[M]- 688.45288 254.9
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.