CID 45268497

Chembl538383

Structural Information

Molecular Formula
C40H61N7O6
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](CN4C(=O)C5CCC(C5)C4=O)C(C)(C)C
InChI
InChI=1S/C40H61N7O6/c1-11-19-47(37(53)41-23(2)24-15-13-12-14-16-24)44-32(48)30-29-27(40(29,9)10)21-45(30)35(51)31(39(6,7)8)43-36(52)42-28(38(3,4)5)22-46-33(49)25-17-18-26(20-25)34(46)50/h12-16,23,25-31H,11,17-22H2,1-10H3,(H,41,53)(H,44,48)(H2,42,43,52)/t23-,25?,26?,27+,28-,29+,30+,31-/m1/s1
InChIKey
AXCLZXIULQFLJM-KXFHLQMQSA-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-[(1R)-1-phenylethyl]-1-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

735.4683 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.47558 247.1
[M+Na]+ 758.45752 253.5
[M-H]- 734.46102 248.8
[M+NH4]+ 753.50212 250.7
[M+K]+ 774.43146 247.6
[M+H-H2O]+ 718.46556 225.8
[M+HCOO]- 780.46650 251.9
[M+CH3COO]- 794.48215 301.3
[M+Na-2H]- 756.44297 270.0
[M]+ 735.46775 275.9
[M]- 735.46885 275.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.