CID 45273678

Chembl555204

Structural Information

Molecular Formula
C35H57N7O6
SMILES
CCCN(C(=O)NC1CC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN4C(=O)C5CCC(C5)C4=O)C(C)(C)C
InChI
InChI=1S/C35H57N7O6/c1-10-15-42(32(48)36-21-13-14-21)39-27(43)25-24-22(35(24,8)9)17-40(25)30(46)26(34(5,6)7)38-31(47)37-23(33(2,3)4)18-41-28(44)19-11-12-20(16-19)29(41)45/h19-26H,10-18H2,1-9H3,(H,36,48)(H,39,43)(H2,37,38,47)/t19?,20?,22-,23+,24-,25-,26+/m0/s1
InChIKey
ZWVUBQBRTZXOKI-LZGLDJHDSA-N
Compound name
3-cyclopropyl-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

1
Patents

671.437 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.44428 229.4
[M+Na]+ 694.42622 236.5
[M-H]- 670.42972 230.0
[M+NH4]+ 689.47082 232.6
[M+K]+ 710.40016 231.5
[M+H-H2O]+ 654.43426 210.0
[M+HCOO]- 716.43520 234.2
[M+CH3COO]- 730.45085 285.1
[M+Na-2H]- 692.41167 250.3
[M]+ 671.43645 249.3
[M]- 671.43755 249.3
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

patents stripe