CID 6475784

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-6-[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-5-hexenyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C38H56N4O9
SMILES
CC(C)(C)OC(=O)N[C@@H](C/C=C/C1=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
InChI
InChI=1S/C38H56N4O9/c1-37(2,3)50-35(46)40-30(14-10-13-27-15-17-29(18-16-27)49-26-34(45)42-19-21-48-22-20-42)32(43)24-39-25-33(44)31(23-28-11-8-7-9-12-28)41-36(47)51-38(4,5)6/h7-13,15-18,30-33,39,43-44H,14,19-26H2,1-6H3,(H,40,46)(H,41,47)/b13-10+/t30-,31-,32+,33+/m0/s1
InChIKey
KAFNAYZGYFHTBV-JDZCSTBPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.4047 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.41198 264.6
[M+Na]+ 735.39392 254.5
[M-H]- 711.39742 266.6
[M+NH4]+ 730.43852 255.6
[M+K]+ 751.36786 257.6
[M+H-H2O]+ 695.40196 253.3
[M+HCOO]- 757.40290 268.4
[M+CH3COO]- 771.41855 282.6
[M+Na-2H]- 733.37937 260.0
[M]+ 712.40415 264.8
[M]- 712.40525 264.8
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.