CID 463273

162538-25-2

Structural Information

Molecular Formula
C29H44N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=NC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C29H44N4O6/c1-28(2,3)38-26(36)32-22(16-20-10-8-7-9-11-20)24(34)18-31-19-25(35)23(17-21-12-14-30-15-13-21)33-27(37)39-29(4,5)6/h7-15,22-25,31,34-35H,16-19H2,1-6H3,(H,32,36)(H,33,37)/t22-,23-,24+,25+/m0/s1
InChIKey
HFYNRTHTPCWYOT-CXSMSNRLSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-pyridin-4-ylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

544.3261 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.33338 231.1
[M+Na]+ 567.31532 226.4
[M-H]- 543.31882 231.6
[M+NH4]+ 562.35992 231.4
[M+K]+ 583.28926 226.7
[M+H-H2O]+ 527.32336 221.2
[M+HCOO]- 589.32430 241.9
[M+CH3COO]- 603.33995 252.9
[M+Na-2H]- 565.30077 229.3
[M]+ 544.32555 232.0
[M]- 544.32665 232.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe