CID 456042

Noa-msa-apns-dmt-nh-tbu

Structural Information

Molecular Formula
C36H46N4O8S2
SMILES
CC1(C(N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C36H46N4O8S2/c1-35(2,3)39-33(44)31-36(4,5)49-22-40(31)34(45)30(42)26(19-23-13-8-7-9-14-23)38-32(43)27(21-50(6,46)47)37-29(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,37,41)(H,38,43)(H,39,44)/t26-,27-,30-,31?/m0/s1
InChIKey
HGZFWECSFZOKFF-YTYZFTEQSA-N
Compound name
N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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 258.4
[M+Na]+ 749.26492 252.4
[M-H]- 725.26842 261.4
[M+NH4]+ 744.30952 256.2
[M+K]+ 765.23886 252.4
[M+H-H2O]+ 709.27296 252.1
[M+HCOO]- 771.27390 256.8
[M+CH3COO]- 785.28955 281.4
[M+Na-2H]- 747.25037 260.1
[M]+ 726.27515 262.6
[M]- 726.27625 262.6
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.