CID 3006174

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

Structural Information

Molecular Formula
C34H39N3O6S
SMILES
CC1([C@H](N(CS1)C(=O)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](COC4=CC=CC=C34)O)O)C(=O)NCC5=CC=CC=C5)C
InChI
InChI=1S/C34H39N3O6S/c1-34(2)30(32(41)35-19-23-13-7-4-8-14-23)37(21-44-34)33(42)26(38)18-24(17-22-11-5-3-6-12-22)31(40)36-29-25-15-9-10-16-28(25)43-20-27(29)39/h3-16,24,26-27,29-30,38-39H,17-21H2,1-2H3,(H,35,41)(H,36,40)/t24-,26+,27-,29+,30-/m1/s1
InChIKey
MYRDCOJQPHYVFM-GADCDMLESA-N
Compound name
(4R)-N-benzyl-3-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.256 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.26328 242.5
[M+Na]+ 640.24522 239.8
[M-H]- 616.24872 249.9
[M+NH4]+ 635.28982 243.1
[M+K]+ 656.21916 237.5
[M+H-H2O]+ 600.25326 233.3
[M+HCOO]- 662.25420 246.1
[M+CH3COO]- 676.26985 261.8
[M+Na-2H]- 638.23067 237.7
[M]+ 617.25545 241.2
[M]- 617.25655 241.2
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.