CID 6481897

Chembl111143

Structural Information

Molecular Formula
C33H40N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](COC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H40N2O6/c1-33(2,3)41-32(39)34-26(19-23-14-8-5-9-15-23)27(36)20-24(18-22-12-6-4-7-13-22)31(38)35-30-25-16-10-11-17-29(25)40-21-28(30)37/h4-17,24,26-28,30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28-,30+/m1/s1
InChIKey
BXVIHKICSIIIDC-WRHGPDBOSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

560.28864 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29592 235.2
[M+Na]+ 583.27786 231.4
[M-H]- 559.28136 240.7
[M+NH4]+ 578.32246 235.1
[M+K]+ 599.25180 230.3
[M+H-H2O]+ 543.28590 224.4
[M+HCOO]- 605.28684 243.9
[M+CH3COO]- 619.30249 254.7
[M+Na-2H]- 581.26331 233.2
[M]+ 560.28809 233.5
[M]- 560.28919 233.5
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.