CID 45272740

Chembl538698

Structural Information

Molecular Formula
C33H54N6O6
SMILES
CCCN(C(=O)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/C33H54N6O6/c1-11-14-39(18(2)40)36-26(41)24-23-21(33(23,9)10)16-37(24)29(44)25(32(6,7)8)35-30(45)34-22(31(3,4)5)17-38-27(42)19-12-13-20(15-19)28(38)43/h19-25H,11-17H2,1-10H3,(H,36,41)(H2,34,35,45)/t19?,20?,21-,22+,23-,24-,25+/m0/s1
InChIKey
CKFJCONKSLFYRM-NTNFIJKPSA-N
Compound name
1-[(2S)-1-[(1R,2S,5S)-2-[[acetyl(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

630.41046 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.41774 242.8
[M+Na]+ 653.39968 241.6
[M-H]- 629.40318 246.2
[M+NH4]+ 648.44428 245.1
[M+K]+ 669.37362 240.0
[M+H-H2O]+ 613.40772 242.3
[M+HCOO]- 675.40866 247.4
[M+CH3COO]- 689.42431 281.6
[M+Na-2H]- 651.38513 237.7
[M]+ 630.40991 248.1
[M]- 630.41101 248.1
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.