CID 481921

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

Structural Information

Molecular Formula
C40H58N4O7
SMILES
CC1=CC=C(C=C1)N(C)CCOC2=CC=C(C=C2)C[C@@H]([C@@H](CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H58N4O7/c1-28-14-18-31(19-15-28)44(8)22-23-49-32-20-16-30(17-21-32)25-34(43-38(48)51-40(5,6)7)36(46)27-41-26-35(45)33(24-29-12-10-9-11-13-29)42-37(47)50-39(2,3)4/h9-21,33-36,41,45-46H,22-27H2,1-8H3,(H,42,47)(H,43,48)/t33-,34-,35+,36+/m0/s1
InChIKey
UOXPTWAYZNCESJ-CLLHQPRTSA-N
Compound name
tert-butyl N-[(2S,3R)-1-[4-[2-(N,4-dimethylanilino)ethoxy]phenyl]-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.43054 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.43782 269.9
[M+Na]+ 729.41976 261.7
[M-H]- 705.42326 274.6
[M+NH4]+ 724.46436 264.6
[M+K]+ 745.39370 264.0
[M+H-H2O]+ 689.42780 258.1
[M+HCOO]- 751.42874 280.7
[M+CH3COO]- 765.44439 289.8
[M+Na-2H]- 727.40521 264.9
[M]+ 706.42999 273.7
[M]- 706.43109 273.7
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.