CID 45267623

Chembl554337

Structural Information

Molecular Formula
C35H59N7O6S
SMILES
CCCN(C(=O)N[C@H](C)C1=CC=CC=C1)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](CN(C)S(=O)(=O)C)C(C)(C)C
InChI
InChI=1S/C35H59N7O6S/c1-13-19-42(32(46)36-22(2)23-17-15-14-16-18-23)39-29(43)27-26-24(35(26,9)10)20-41(27)30(44)28(34(6,7)8)38-31(45)37-25(33(3,4)5)21-40(11)49(12,47)48/h14-18,22,24-28H,13,19-21H2,1-12H3,(H,36,46)(H,39,43)(H2,37,38,45)/t22-,24+,25-,26+,27+,28-/m1/s1
InChIKey
STCHKWKDKOWBKW-XDRIJKKTSA-N
Compound name
1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(1R)-1-phenylethyl]-1-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.42474 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.43202 230.1
[M+Na]+ 728.41396 238.9
[M-H]- 704.41746 234.7
[M+NH4]+ 723.45856 255.3
[M+K]+ 744.38790 228.3
[M+H-H2O]+ 688.42200 243.2
[M+HCOO]- 750.42294 235.5
[M+CH3COO]- 764.43859 295.3
[M+Na-2H]- 726.39941 261.7
[M]+ 705.42419 268.7
[M]- 705.42529 268.7
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.