CID 475237

N-[(1s,2r)-1-benzyl-4-((s)-1-tert-butylcarbamoyl-2,2-dimethyl-propylamino)-2-hydroxy-butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C29H43N3O4
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CCN[C@H](C(=O)NC(C)(C)C)C(C)(C)C)O
InChI
InChI=1S/C29H43N3O4/c1-19-21(14-11-15-23(19)33)26(35)31-22(18-20-12-9-8-10-13-20)24(34)16-17-30-25(28(2,3)4)27(36)32-29(5,6)7/h8-15,22,24-25,30,33-34H,16-18H2,1-7H3,(H,31,35)(H,32,36)/t22-,24+,25+/m0/s1
InChIKey
KFUYPXPHGQOOOR-ICDZXHCJSA-N
Compound name
N-[(2S,3R)-5-[[(2S)-1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-phenylpentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

497.32535 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.33263 224.6
[M+Na]+ 520.31457 222.4
[M-H]- 496.31807 226.8
[M+NH4]+ 515.35917 228.8
[M+K]+ 536.28851 220.5
[M+H-H2O]+ 480.32261 216.0
[M+HCOO]- 542.32355 237.0
[M+CH3COO]- 556.33920 249.1
[M+Na-2H]- 518.30002 221.0
[M]+ 497.32480 223.7
[M]- 497.32590 223.7
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

No patent data available for this compound.