CID 460932

Aminodiol 2oh-i-butanamide deriv.

Structural Information

Molecular Formula
C29H43N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNCC([C@H](CC2=CC=CC=C2)NC(=O)C(C)(C)O)O)O
InChI
InChI=1S/C29H43N3O6/c1-28(2,3)38-27(36)32-23(17-21-14-10-7-11-15-21)25(34)19-30-18-24(33)22(31-26(35)29(4,5)37)16-20-12-8-6-9-13-20/h6-15,22-25,30,33-34,37H,16-19H2,1-5H3,(H,31,35)(H,32,36)/t22-,23-,24?,25+/m0/s1
InChIKey
WFIAGYYIXSDLDS-HVARWOKBSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[(2-hydroxy-2-methylpropanoyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.3152 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.32248 227.1
[M+Na]+ 552.30442 221.8
[M-H]- 528.30792 227.1
[M+NH4]+ 547.34902 228.3
[M+K]+ 568.27836 221.6
[M+H-H2O]+ 512.31246 218.1
[M+HCOO]- 574.31340 237.5
[M+CH3COO]- 588.32905 249.6
[M+Na-2H]- 550.28987 224.2
[M]+ 529.31465 225.7
[M]- 529.31575 225.7
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.