CID 15954152

(4r)-n-tert-butyl-3-[(2s,3s)-2-hydroxy-3-[[(2r)-3-methylsulfanyl-2-[[2-(8-quinolyloxy)acetyl]amino]propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C35H45N5O6S2
SMILES
CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=C3N=CC=C4)O)C(=O)NC(C)(C)C)C
InChI
InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)24(18-22-12-8-7-9-13-22)38-31(43)25(20-47-6)37-27(41)19-46-26-16-10-14-23-15-11-17-36-28(23)26/h7-17,24-25,29-30,42H,18-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t24-,25-,29-,30+/m0/s1
InChIKey
VMBBDJGTTQHVAS-HWUWQJTLSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfanyl-2-[(2-quinolin-8-yloxyacetyl)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

695.2811 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.28838 253.0
[M+Na]+ 718.27032 248.0
[M-H]- 694.27382 255.5
[M+NH4]+ 713.31492 251.3
[M+K]+ 734.24426 246.2
[M+H-H2O]+ 678.27836 245.7
[M+HCOO]- 740.27930 251.6
[M+CH3COO]- 754.29495 277.6
[M+Na-2H]- 716.25577 252.0
[M]+ 695.28055 256.7
[M]- 695.28165 256.7
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.