CID 5479368

Chembl46061

Structural Information

Molecular Formula
C36H47N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)CN(C)C)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C36H47N3O5/c1-36(2,3)44-35(43)37-30(20-24-11-7-6-8-12-24)31(40)22-28(19-25-15-17-26(18-16-25)23-39(4)5)34(42)38-33-29-14-10-9-13-27(29)21-32(33)41/h6-18,28,30-33,40-41H,19-23H2,1-5H3,(H,37,43)(H,38,42)/t28-,30+,31+,32-,33+/m1/s1
InChIKey
JCWRLVADYJYYNM-IROHOENBSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[4-[(dimethylamino)methyl]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

0
Patents

601.35156 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.35884 247.7
[M+Na]+ 624.34078 243.1
[M-H]- 600.34428 254.4
[M+NH4]+ 619.38538 249.9
[M+K]+ 640.31472 241.8
[M+H-H2O]+ 584.34882 237.8
[M+HCOO]- 646.34976 259.8
[M+CH3COO]- 660.36541 269.0
[M+Na-2H]- 622.32623 241.6
[M]+ 601.35101 248.1
[M]- 601.35211 248.1
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.