CID 5479243

Chembl439725

Structural Information

Molecular Formula
C33H40N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)NC3CC4=CC=CC=C4C3)O
InChI
InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(19-24-14-8-5-9-15-24)30(36)22-27(18-23-12-6-4-7-13-23)31(37)34-28-20-25-16-10-11-17-26(25)21-28/h4-17,27-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t27-,29+,30+/m1/s1
InChIKey
YTVUVKHREDAUGZ-GGCFSWKVSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

528.2988 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.30608 231.0
[M+Na]+ 551.28802 227.8
[M-H]- 527.29152 237.7
[M+NH4]+ 546.33262 236.3
[M+K]+ 567.26196 224.3
[M+H-H2O]+ 511.29606 221.3
[M+HCOO]- 573.29700 244.1
[M+CH3COO]- 587.31265 249.5
[M+Na-2H]- 549.27347 227.2
[M]+ 528.29825 229.5
[M]- 528.29935 229.5
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.