CID 5481294

181038-25-5

Structural Information

Molecular Formula
C33H50N4O5
SMILES
CC(C)[C@@H](C(=O)NCCN(C)C)NC(=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/C33H50N4O5/c1-23(2)29(31(40)34-18-19-37(6)7)36-30(39)26(20-24-14-10-8-11-15-24)22-28(38)27(21-25-16-12-9-13-17-25)35-32(41)42-33(3,4)5/h8-17,23,26-29,38H,18-22H2,1-7H3,(H,34,40)(H,35,41)(H,36,39)/t26-,27+,28+,29+/m1/s1
InChIKey
BFQVWYVEZAUPMI-VVZGZWEYSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.3781 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.38538 247.3
[M+Na]+ 605.36732 240.4
[M-H]- 581.37082 250.6
[M+NH4]+ 600.41192 247.9
[M+K]+ 621.34126 241.8
[M+H-H2O]+ 565.37536 236.8
[M+HCOO]- 627.37630 260.5
[M+CH3COO]- 641.39195 270.8
[M+Na-2H]- 603.35277 239.4
[M]+ 582.37755 248.7
[M]- 582.37865 248.7
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.