CID 482021

[1r*,2s*(2s*,3r*)]-n-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-[[4-[2-(4-morpholinyl)-2-oxoethoxyl]phenyl]methyl]-propyl]-n,n-(2-methoxycarbonyl)-3-methyl-l-valinamide

Structural Information

Molecular Formula
C39H59N5O10
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC(=O)N2CCOCC2)[C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)NC(=O)OC
InChI
InChI=1S/C39H59N5O10/c1-38(2,3)34(43-36(49)51-7)35(48)41-29(22-27-13-15-28(16-14-27)53-25-33(47)44-17-19-52-20-18-44)31(45)23-40-24-32(46)30(21-26-11-9-8-10-12-26)42-37(50)54-39(4,5)6/h8-16,29-32,34,40,45-46H,17-25H2,1-7H3,(H,41,48)(H,42,50)(H,43,49)/t29-,30-,31+,32+,34+/m0/s1
InChIKey
QOOALMRJRGFRAF-IOFRSWCQSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

757.4262 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.43348 265.2
[M+Na]+ 780.41542 266.6
[M-H]- 756.41892 266.3
[M+NH4]+ 775.46002 267.2
[M+K]+ 796.38936 257.8
[M+H-H2O]+ 740.42346 244.0
[M+HCOO]- 802.42440 268.1
[M+CH3COO]- 816.44005 294.5
[M+Na-2H]- 778.40087 294.3
[M]+ 757.42565 295.3
[M]- 757.42675 295.3
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.