CID 5479345

Bdbm1034

Structural Information

Molecular Formula
C33H39FN2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)F)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H39FN2O5/c1-33(2,3)41-32(40)35-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(34)16-14-22)31(39)36-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20H2,1-3H3,(H,35,40)(H,36,39)/t24-,27+,28+,29-,30+/m1/s1
InChIKey
IVSJEGKVUYYFNA-BANMPPSNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[(4-fluorophenyl)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

562.2843 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.29158 236.3
[M+Na]+ 585.27352 234.2
[M-H]- 561.27702 241.0
[M+NH4]+ 580.31812 239.9
[M+K]+ 601.24746 230.8
[M+H-H2O]+ 545.28156 226.3
[M+HCOO]- 607.28250 247.0
[M+CH3COO]- 621.29815 254.9
[M+Na-2H]- 583.25897 230.7
[M]+ 562.28375 234.3
[M]- 562.28485 234.3
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

No patent data available for this compound.