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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.