CID 5480981

Hydroxyethylene deriv. 8

Structural Information

Molecular Formula
C29H42N2O4
SMILES
CC(C)CCNC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C29H42N2O4/c1-21(2)16-17-30-27(33)24(18-22-12-8-6-9-13-22)20-26(32)25(19-23-14-10-7-11-15-23)31-28(34)35-29(3,4)5/h6-15,21,24-26,32H,16-20H2,1-5H3,(H,30,33)(H,31,34)/t24-,25+,26+/m1/s1
InChIKey
AAYIGYNCAMMVQJ-ZNZIZOMTSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.31445 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.32173 224.5
[M+Na]+ 505.30367 221.3
[M-H]- 481.30717 227.1
[M+NH4]+ 500.34827 229.5
[M+K]+ 521.27761 219.1
[M+H-H2O]+ 465.31171 214.9
[M+HCOO]- 527.31265 237.9
[M+CH3COO]- 541.32830 243.6
[M+Na-2H]- 503.28912 219.4
[M]+ 482.31390 225.2
[M]- 482.31500 225.2
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.