CID 5327567

Bdbm1193

Structural Information

Molecular Formula
C33H41N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)OC)O
InChI
InChI=1S/C33H41N3O6/c1-33(2,3)42-32(40)35-26(18-21-10-6-5-7-11-21)30(38)29(34-20-22-14-16-24(41-4)17-15-22)31(39)36-28-25-13-9-8-12-23(25)19-27(28)37/h5-17,26-30,34,37-38H,18-20H2,1-4H3,(H,35,40)(H,36,39)/t26-,27+,28-,29+,30+/m0/s1
InChIKey
VSKGJQQOHQMSIK-PGVCKJCBSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.29956 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.30684 236.2
[M+Na]+ 598.28878 232.6
[M-H]- 574.29228 242.2
[M+NH4]+ 593.33338 238.8
[M+K]+ 614.26272 231.3
[M+H-H2O]+ 558.29682 226.7
[M+HCOO]- 620.29776 249.1
[M+CH3COO]- 634.31341 260.1
[M+Na-2H]- 596.27423 232.7
[M]+ 575.29901 235.9
[M]- 575.30011 235.9
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.