CID 466176

(1-{(1s,3r,4s)-1-benzyl-2,3-dihydroxy-4-[3-methyl-2-(2-morpholin-4-yl-ethoxycarbonylamino)-butanoylamino]-5-phenyl-pentylcarbamoyl}-2-methyl-propyl)-carbamic acid 2-morpholin-4-yl-ethyl ester

Structural Information

Molecular Formula
C42H64N6O10
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCCN3CCOCC3)O)O)NC(=O)OCCN4CCOCC4
InChI
InChI=1S/C42H64N6O10/c1-29(2)35(45-41(53)57-25-19-47-15-21-55-22-16-47)39(51)43-33(27-31-11-7-5-8-12-31)37(49)38(50)34(28-32-13-9-6-10-14-32)44-40(52)36(30(3)4)46-42(54)58-26-20-48-17-23-56-24-18-48/h5-14,29-30,33-38,49-50H,15-28H2,1-4H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)/t33-,34-,35?,36?,37+,38?/m0/s1
InChIKey
FXIOWUZTGVXZQL-ROCCLERLSA-N
Compound name
2-morpholin-4-ylethyl N-[1-[[(2S,3R,5S)-3,4-dihydroxy-5-[[3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

812.4684 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.47568 285.9
[M+Na]+ 835.45762 283.5
[M-H]- 811.46112 285.7
[M+NH4]+ 830.50222 286.7
[M+K]+ 851.43156 277.6
[M+H-H2O]+ 795.46566 264.3
[M+HCOO]- 857.46660 287.1
[M+CH3COO]- 871.48225 304.5
[M+Na-2H]- 833.44307 314.3
[M]+ 812.46785 319.1
[M]- 812.46895 319.1
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.