CID 5479367

Chembl416814

Structural Information

Molecular Formula
C38H51N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CCCN(C)C)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C38H51N3O5/c1-38(2,3)46-37(45)39-32(23-27-12-7-6-8-13-27)33(42)25-30(22-28-19-17-26(18-20-28)14-11-21-41(4)5)36(44)40-35-31-16-10-9-15-29(31)24-34(35)43/h6-10,12-13,15-20,30,32-35,42-43H,11,14,21-25H2,1-5H3,(H,39,45)(H,40,44)/t30-,32+,33+,34-,35+/m1/s1
InChIKey
JGACJCDKTJTGCZ-DNNCLPCDSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-[3-(dimethylamino)propyl]phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

629.3829 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.39018 256.0
[M+Na]+ 652.37212 250.5
[M-H]- 628.37562 262.2
[M+NH4]+ 647.41672 257.0
[M+K]+ 668.34606 248.8
[M+H-H2O]+ 612.38016 245.8
[M+HCOO]- 674.38110 267.4
[M+CH3COO]- 688.39675 274.4
[M+Na-2H]- 650.35757 249.0
[M]+ 629.38235 257.0
[M]- 629.38345 257.0
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

patents stripe