CID 3006187

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

Structural Information

Molecular Formula
C32H37N3O6S2
SMILES
CC1=C(SC=C1)NC(=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/C32H37N3O6S2/c1-19-13-14-42-30(19)34-29(39)27-32(2,3)43-18-35(27)31(40)23(36)16-21(15-20-9-5-4-6-10-20)28(38)33-26-22-11-7-8-12-25(22)41-17-24(26)37/h4-14,21,23-24,26-27,36-37H,15-18H2,1-3H3,(H,33,38)(H,34,39)/t21-,23+,24-,26+,27-/m1/s1
InChIKey
DCDAOXQWNZBTHH-KDIQAUPYSA-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-(3-methylthiophen-2-yl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.2124 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.21968 239.5
[M+Na]+ 646.20162 238.6
[M-H]- 622.20512 247.5
[M+NH4]+ 641.24622 243.0
[M+K]+ 662.17556 236.2
[M+H-H2O]+ 606.20966 234.5
[M+HCOO]- 668.21060 240.3
[M+CH3COO]- 682.22625 260.1
[M+Na-2H]- 644.18707 234.4
[M]+ 623.21185 241.1
[M]- 623.21295 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.