CID 5742614

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

Structural Information

Molecular Formula
C32H37N3O6S2
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=CSC=C5)C
InChI
InChI=1S/C32H37N3O6S2/c1-32(2)28(30(39)33-16-21-12-13-42-18-21)35(19-43-32)31(40)24(36)15-22(14-20-8-4-3-5-9-20)29(38)34-27-23-10-6-7-11-26(23)41-17-25(27)37/h3-13,18,22,24-25,27-28,36-37H,14-17,19H2,1-2H3,(H,33,39)(H,34,38)/t22-,24+,25-,27+,28-/m1/s1
InChIKey
CYZPDJRXZAMSSC-KRCXVZKXSA-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-(thiophen-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.2124 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.21968 238.8
[M+Na]+ 646.20162 237.2
[M-H]- 622.20512 246.5
[M+NH4]+ 641.24622 242.0
[M+K]+ 662.17556 234.8
[M+H-H2O]+ 606.20966 233.5
[M+HCOO]- 668.21060 239.7
[M+CH3COO]- 682.22625 258.6
[M+Na-2H]- 644.18707 234.3
[M]+ 623.21185 240.0
[M]- 623.21295 240.0
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.