CID 501836

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-nh-chex-ol

Structural Information

Molecular Formula
C36H44N4O9S2
SMILES
CS(=O)(=O)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC3CCC(CC3)O)O)NC(=O)COC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C36H44N4O9S2/c1-51(47,48)21-29(38-32(42)19-49-31-13-7-11-24-10-5-6-12-27(24)31)34(44)39-28(18-23-8-3-2-4-9-23)33(43)36(46)40-22-50-20-30(40)35(45)37-25-14-16-26(41)17-15-25/h2-13,25-26,28-30,33,41,43H,14-22H2,1H3,(H,37,45)(H,38,42)(H,39,44)/t25?,26?,28-,29-,30-,33-/m0/s1
InChIKey
PJRILMBUWPHWGN-QYYJDYORSA-N
Compound name
(4R)-N-(4-hydroxycyclohexyl)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.25494 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.26222 249.0
[M+Na]+ 763.24416 239.5
[M-H]- 739.24766 252.7
[M+NH4]+ 758.28876 242.7
[M+K]+ 779.21810 239.3
[M+H-H2O]+ 723.25220 241.7
[M+HCOO]- 785.25314 245.4
[M+CH3COO]- 799.26879 281.1
[M+Na-2H]- 761.22961 276.1
[M]+ 740.25439 247.0
[M]- 740.25549 247.0
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.