CID 5482742

Chembl41955

Structural Information

Molecular Formula
C42H59N5O4
SMILES
CC(C)(C)NC(=O)[C@H](CC1CCCCC1)N(C)CC(C[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]3CCCC[C@@H]3NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C42H59N5O4/c1-42(2,3)46-41(51)38(26-30-17-9-6-10-18-30)47(4)28-33(48)27-32(25-29-15-7-5-8-16-29)39(49)44-35-21-13-14-22-36(35)45-40(50)37-24-23-31-19-11-12-20-34(31)43-37/h5,7-8,11-12,15-16,19-20,23-24,30,32-33,35-36,38,48H,6,9-10,13-14,17-18,21-22,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)/t32-,33?,35+,36+,38+/m1/s1
InChIKey
AQSULLWEJRPAKF-XSCSUYHOSA-N
Compound name
N-[(1S,2S)-2-[[(2R)-2-benzyl-5-[[(2S)-1-(tert-butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.4567 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.46398 257.0
[M+Na]+ 720.44592 245.2
[M-H]- 696.44942 262.5
[M+NH4]+ 715.49052 250.8
[M+K]+ 736.41986 243.8
[M+H-H2O]+ 680.45396 244.1
[M+HCOO]- 742.45490 260.7
[M+CH3COO]- 756.47055 290.5
[M+Na-2H]- 718.43137 251.1
[M]+ 697.45615 247.8
[M]- 697.45725 247.8
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.