CID 481974

[1s-[1r*,2s*(2s*,3r*)]]-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-[[4-(2-methoxyethoxy)phenyl]methyl]propyl]carbamic acid, 2-hydroxy-1,1-dimethylethyl ester

Structural Information

Molecular Formula
C33H51N3O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCOC)NC(=O)OC(C)(C)CO)O)O
InChI
InChI=1S/C33H51N3O9/c1-32(2,3)44-30(40)35-26(18-23-10-8-7-9-11-23)28(38)20-34-21-29(39)27(36-31(41)45-33(4,5)22-37)19-24-12-14-25(15-13-24)43-17-16-42-6/h7-15,26-29,34,37-39H,16-22H2,1-6H3,(H,35,40)(H,36,41)/t26-,27-,28+,29+/m0/s1
InChIKey
LMBIPGBIVSJSRC-QUAHOIDUSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-methoxyethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.36255 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.36983 249.3
[M+Na]+ 656.35177 234.1
[M-H]- 632.35527 231.7
[M+NH4]+ 651.39637 230.2
[M+K]+ 672.32571 244.6
[M+H-H2O]+ 616.35981 239.2
[M+HCOO]- 678.36075 224.4
[M+CH3COO]- 692.37640 268.0
[M+Na-2H]- 654.33722 245.5
[M]+ 633.36200 219.1
[M]- 633.36310 219.1
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.