CID 501833

1nap-o-ch2co-msv-(2s,3s)-ahpba-thz-nh-tbu

Structural Information

Molecular Formula
C36H46N4O8S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C36H46N4O8S2/c1-35(2,3)39-32(43)27-21-49-22-40(27)34(45)30(42)26(19-23-13-8-7-9-14-23)37-33(44)31(36(4,5)50(6,46)47)38-29(41)20-48-28-18-12-16-24-15-10-11-17-25(24)28/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
FXAYZQUZEWPCEO-QQPIMWAISA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methyl-3-methylsulfonyl-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

0
References

0
Patents

726.2757 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.28298 256.2
[M+Na]+ 749.26492 248.7
[M-H]- 725.26842 259.3
[M+NH4]+ 744.30952 251.9
[M+K]+ 765.23886 249.1
[M+H-H2O]+ 709.27296 249.3
[M+HCOO]- 771.27390 253.5
[M+CH3COO]- 785.28955 280.8
[M+Na-2H]- 747.25037 258.6
[M]+ 726.27515 258.9
[M]- 726.27625 258.9
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.