CID 3006183

(4r)-3-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(3s,4s)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-n-[(5-ethyl-3-methyl-isoxazol-4-yl)methyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C34H42N4O7S
SMILES
CCC1=C(C(=NO1)C)CNC(=O)[C@@H]2C(SCN2C(=O)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](COC5=CC=CC=C45)O)O)(C)C
InChI
InChI=1S/C34H42N4O7S/c1-5-27-24(20(2)37-45-27)17-35-32(42)30-34(3,4)46-19-38(30)33(43)25(39)16-22(15-21-11-7-6-8-12-21)31(41)36-29-23-13-9-10-14-28(23)44-18-26(29)40/h6-14,22,25-26,29-30,39-40H,5,15-19H2,1-4H3,(H,35,42)(H,36,41)/t22-,25+,26-,29+,30-/m1/s1
InChIKey
CJLCVHUFHOGFOC-GDCXLZBJSA-N
Compound name
(4R)-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-N-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.2774 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.28468 251.2
[M+Na]+ 673.26662 249.8
[M-H]- 649.27012 259.8
[M+NH4]+ 668.31122 250.5
[M+K]+ 689.24056 249.6
[M+H-H2O]+ 633.27466 244.2
[M+HCOO]- 695.27560 254.0
[M+CH3COO]- 709.29125 269.5
[M+Na-2H]- 671.25207 243.4
[M]+ 650.27685 254.5
[M]- 650.27795 254.5
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.