CID 5479369

Chembl295777

Structural Information

Molecular Formula
C38H49N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CN3CCOCC3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C38H49N3O6/c1-38(2,3)47-37(45)39-32(22-26-9-5-4-6-10-26)33(42)24-30(36(44)40-35-31-12-8-7-11-29(31)23-34(35)43)21-27-13-15-28(16-14-27)25-41-17-19-46-20-18-41/h4-16,30,32-35,42-43H,17-25H2,1-3H3,(H,39,45)(H,40,44)/t30-,32+,33+,34-,35+/m1/s1
InChIKey
WVGOIUMQMGQGRZ-DNNCLPCDSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.3621 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.36938 251.3
[M+Na]+ 666.35132 244.7
[M-H]- 642.35482 258.1
[M+NH4]+ 661.39592 247.9
[M+K]+ 682.32526 243.3
[M+H-H2O]+ 626.35936 240.3
[M+HCOO]- 688.36030 256.2
[M+CH3COO]- 702.37595 269.3
[M+Na-2H]- 664.33677 245.2
[M]+ 643.36155 247.6
[M]- 643.36265 247.6
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.