CID 45270182

Chembl553229

Structural Information

Molecular Formula
C38H57N7O6
SMILES
CCCN(C(=O)NC1=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](CN4C(=O)C5CCC(C5)C4=O)C(C)(C)C
InChI
InChI=1S/C38H57N7O6/c1-10-18-45(35(51)39-24-14-12-11-13-15-24)42-30(46)28-27-25(38(27,8)9)20-43(28)33(49)29(37(5,6)7)41-34(50)40-26(36(2,3)4)21-44-31(47)22-16-17-23(19-22)32(44)48/h11-15,22-23,25-29H,10,16-21H2,1-9H3,(H,39,51)(H,42,46)(H2,40,41,50)/t22?,23?,25-,26+,27-,28-,29+/m0/s1
InChIKey
RRELYLFSPHRSDA-DEZMGRNFSA-N
Compound name
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]-3-phenyl-1-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

707.437 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.44428 241.6
[M+Na]+ 730.42622 248.0
[M-H]- 706.42972 242.5
[M+NH4]+ 725.47082 245.0
[M+K]+ 746.40016 242.7
[M+H-H2O]+ 690.43426 220.6
[M+HCOO]- 752.43520 246.3
[M+CH3COO]- 766.45085 295.6
[M+Na-2H]- 728.41167 263.4
[M]+ 707.43645 268.3
[M]- 707.43755 268.3
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

No patent data available for this compound.