CID 5742616

(4r)-3-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(3s,4s)-3-hydroxychroman-4-yl]amino]-5-oxo-pentanoyl]-5,5-dimethyl-n-[(1-methylimidazol-2-yl)methyl]thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C32H39N5O6S
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=NC=CN5C)C
InChI
InChI=1S/C32H39N5O6S/c1-32(2)28(30(41)34-17-26-33-13-14-36(26)3)37(19-44-32)31(42)23(38)16-21(15-20-9-5-4-6-10-20)29(40)35-27-22-11-7-8-12-25(22)43-18-24(27)39/h4-14,21,23-24,27-28,38-39H,15-19H2,1-3H3,(H,34,41)(H,35,40)/t21-,23+,24-,27+,28-/m1/s1
InChIKey
GLTOJRUARFKTSD-YEUGHSTGSA-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]-5,5-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.2621 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.26938 240.2
[M+Na]+ 644.25132 239.0
[M-H]- 620.25482 247.1
[M+NH4]+ 639.29592 240.5
[M+K]+ 660.22526 237.3
[M+H-H2O]+ 604.25936 232.3
[M+HCOO]- 666.26030 243.3
[M+CH3COO]- 680.27595 262.2
[M+Na-2H]- 642.23677 233.5
[M]+ 621.26155 241.1
[M]- 621.26265 241.1
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.