CID 501820

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

Structural Information

Molecular Formula
C35H44N4O8S2
SMILES
CCC(C)(C)NC(=O)[C@@H]1CSCN1C(=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
InChI
InChI=1S/C35H44N4O8S2/c1-5-35(2,3)38-33(43)28-20-48-22-39(28)34(44)31(41)26(18-23-12-7-6-8-13-23)37-32(42)27(21-49(4,45)46)36-30(40)19-47-29-17-11-15-24-14-9-10-16-25(24)29/h6-17,26-28,31,41H,5,18-22H2,1-4H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,28-,31-/m0/s1
InChIKey
FCXDXCGTNNOYSX-KFZSMJGVSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-4-phenylbutanoyl]-N-(2-methylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.2601 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.26738 254.9
[M+Na]+ 735.24932 247.7
[M-H]- 711.25282 258.0
[M+NH4]+ 730.29392 251.1
[M+K]+ 751.22326 247.1
[M+H-H2O]+ 695.25736 247.3
[M+HCOO]- 757.25830 253.9
[M+CH3COO]- 771.27395 278.5
[M+Na-2H]- 733.23477 255.4
[M]+ 712.25955 257.9
[M]- 712.26065 257.9
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.