CID 481566

1-noa-val-apns-pro-nhtbu

Structural Information

Molecular Formula
C35H44N4O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C35H44N4O6S/c1-22(2)30(37-29(40)19-45-28-17-11-15-24-14-9-10-16-25(24)28)33(43)36-26(18-23-12-7-6-8-13-23)31(41)34(44)39-21-46-20-27(39)32(42)38-35(3,4)5/h6-17,22,26-27,30-31,41H,18-21H2,1-5H3,(H,36,43)(H,37,40)(H,38,42)/t26-,27-,30-,31-/m0/s1
InChIKey
ZDKRWYFUJJCDLR-FXZOGHEHSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.29816 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30544 249.2
[M+Na]+ 671.28738 242.6
[M-H]- 647.29088 253.7
[M+NH4]+ 666.33198 248.0
[M+K]+ 687.26132 242.1
[M+H-H2O]+ 631.29542 240.4
[M+HCOO]- 693.29636 253.0
[M+CH3COO]- 707.31201 272.8
[M+Na-2H]- 669.27283 243.5
[M]+ 648.29761 249.8
[M]- 648.29871 249.8
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.