CID 468564

Chembl68528

Structural Information

Molecular Formula
C35H43N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@]2(CCN(C2)[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C35H43N3O5/c1-34(2,3)43-33(41)36-30(21-25-14-8-5-9-15-25)35(42)18-19-38(23-35)28(20-24-12-6-4-7-13-24)32(40)37-31-27-17-11-10-16-26(27)22-29(31)39/h4-17,28-31,39,42H,18-23H2,1-3H3,(H,36,41)(H,37,40)/t28-,29+,30-,31-,35-/m0/s1
InChIKey
NXJBGBMSUYPTGF-NJSKGKFKSA-N
Compound name
tert-butyl N-[(1S)-1-[(3S)-3-hydroxy-1-[(2S)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidin-3-yl]-2-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.32025 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.32753 238.5
[M+Na]+ 608.30947 235.6
[M-H]- 584.31297 246.6
[M+NH4]+ 603.35407 243.2
[M+K]+ 624.28341 232.4
[M+H-H2O]+ 568.31751 229.5
[M+HCOO]- 630.31845 248.6
[M+CH3COO]- 644.33410 255.9
[M+Na-2H]- 606.29492 233.6
[M]+ 585.31970 235.4
[M]- 585.32080 235.4
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.