CID 45271875

Chembl557894

Structural Information

Molecular Formula
C35H56N6O6
SMILES
CCCN(C(=O)C1CC1)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/C35H56N6O6/c1-10-15-41(30(45)19-11-12-19)38-27(42)25-24-22(35(24,8)9)17-39(25)31(46)26(34(5,6)7)37-32(47)36-23(33(2,3)4)18-40-28(43)20-13-14-21(16-20)29(40)44/h19-26H,10-18H2,1-9H3,(H,38,42)(H2,36,37,47)/t20?,21?,22-,23+,24-,25-,26+/m0/s1
InChIKey
ZWGPETJNVWIDOP-CBLHLIPFSA-N
Compound name
1-[(2S)-1-[(1R,2S,5S)-2-[[cyclopropanecarbonyl(propyl)amino]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.42615 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.43343 237.5
[M+Na]+ 679.41537 235.0
[M-H]- 655.41887 242.1
[M+NH4]+ 674.45997 233.7
[M+K]+ 695.38931 231.8
[M+H-H2O]+ 639.42341 239.0
[M+HCOO]- 701.42435 239.7
[M+CH3COO]- 715.44000 281.2
[M+Na-2H]- 677.40082 231.2
[M]+ 656.42560 243.6
[M]- 656.42670 243.6
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.