CID 501849

1nap-o-ch2co-msa-(2s,3s)-ahpba-thz-gaba-nh2

Structural Information

Molecular Formula
C34H41N5O9S2
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)NCCCC(=O)N)O)NC(=O)COC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C34H41N5O9S2/c1-50(46,47)20-26(37-30(41)18-48-28-14-7-12-23-11-5-6-13-24(23)28)32(43)38-25(17-22-9-3-2-4-10-22)31(42)34(45)39-21-49-19-27(39)33(44)36-16-8-15-29(35)40/h2-7,9-14,25-27,31,42H,8,15-21H2,1H3,(H2,35,40)(H,36,44)(H,37,41)(H,38,43)/t25-,26-,27-,31-/m0/s1
InChIKey
JSAGMWBNJTYSON-QEETYVBOSA-N
Compound name
(4R)-N-(4-amino-4-oxobutyl)-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

727.23456 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.24184 252.9
[M+Na]+ 750.22378 258.6
[M-H]- 726.22728 254.9
[M+NH4]+ 745.26838 256.5
[M+K]+ 766.19772 244.3
[M+H-H2O]+ 710.23182 244.8
[M+HCOO]- 772.23276 257.5
[M+CH3COO]- 786.24841 283.2
[M+Na-2H]- 748.20923 275.2
[M]+ 727.23401 292.8
[M]- 727.23511 292.8
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.