CID 5479291

Chembl95516

Structural Information

Molecular Formula
C32H48N4O5
SMILES
CC(C)[C@@H](C(=O)NCCNC)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/C32H48N4O5/c1-22(2)28(30(39)34-18-17-33-6)36-29(38)25(19-23-13-9-7-10-14-23)21-27(37)26(20-24-15-11-8-12-16-24)35-31(40)41-32(3,4)5/h7-16,22,25-28,33,37H,17-21H2,1-6H3,(H,34,39)(H,35,40)(H,36,38)/t25-,26+,27+,28+/m1/s1
InChIKey
CGKLNZWWFBDLEG-UNFRKHOWSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.3625 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.36978 242.9
[M+Na]+ 591.35172 236.1
[M-H]- 567.35522 244.9
[M+NH4]+ 586.39632 243.4
[M+K]+ 607.32566 236.3
[M+H-H2O]+ 551.35976 232.5
[M+HCOO]- 613.36070 255.8
[M+CH3COO]- 627.37635 265.3
[M+Na-2H]- 589.33717 236.0
[M]+ 568.36195 242.6
[M]- 568.36305 242.6
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.