CID 501842

M-(ipr-o)-ph-o-ch2co-msa-(2s,3s)-ahpba-dtc-nh-tbu

Structural Information

Molecular Formula
C35H50N4O9S2
SMILES
CC(C)OC1=CC=CC(=C1)OCC(=O)N[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NC(C)(C)C)(C)C)O
InChI
InChI=1S/C35H50N4O9S2/c1-22(2)48-25-16-12-15-24(18-25)47-19-28(40)36-27(20-50(8,45)46)31(42)37-26(17-23-13-10-9-11-14-23)29(41)33(44)39-21-49-35(6,7)30(39)32(43)38-34(3,4)5/h9-16,18,22,26-27,29-30,41H,17,19-21H2,1-8H3,(H,36,40)(H,37,42)(H,38,43)/t26-,27-,29-,30+/m0/s1
InChIKey
SQXIIEZNOYEERT-ZSEJKAPFSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[[2-(3-propan-2-yloxyphenoxy)acetyl]amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.30194 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.30922 259.9
[M+Na]+ 757.29116 252.5
[M-H]- 733.29466 262.3
[M+NH4]+ 752.33576 256.6
[M+K]+ 773.26510 253.9
[M+H-H2O]+ 717.29920 253.6
[M+HCOO]- 779.30014 258.2
[M+CH3COO]- 793.31579 283.2
[M+Na-2H]- 755.27661 262.7
[M]+ 734.30139 265.5
[M]- 734.30249 265.5
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.