CID 481567

1-noa-tbu-apns-pro-nhtbu

Structural Information

Molecular Formula
C36H46N4O6S
SMILES
CC(C)(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/C36H46N4O6S/c1-35(2,3)31(38-29(41)20-46-28-18-12-16-24-15-10-11-17-25(24)28)33(44)37-26(19-23-13-8-7-9-14-23)30(42)34(45)40-22-47-21-27(40)32(43)39-36(4,5)6/h7-18,26-27,30-31,42H,19-22H2,1-6H3,(H,37,44)(H,38,41)(H,39,43)/t26-,27-,30-,31+/m0/s1
InChIKey
IIROJDXKBNHCJY-QQPIMWAISA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.3138 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.32108 251.8
[M+Na]+ 685.30302 245.4
[M-H]- 661.30652 256.4
[M+NH4]+ 680.34762 250.4
[M+K]+ 701.27696 245.1
[M+H-H2O]+ 645.31106 243.5
[M+HCOO]- 707.31200 254.9
[M+CH3COO]- 721.32765 274.4
[M+Na-2H]- 683.28847 248.6
[M]+ 662.31325 252.7
[M]- 662.31435 252.7
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.