CID 5742612

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

Structural Information

Molecular Formula
C31H37N5O7S
SMILES
CC1=NON=C1CNC(=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/C31H37N5O7S/c1-18-22(35-43-34-18)15-32-29(40)27-31(2,3)44-17-36(27)30(41)23(37)14-20(13-19-9-5-4-6-10-19)28(39)33-26-21-11-7-8-12-25(21)42-16-24(26)38/h4-12,20,23-24,26-27,37-38H,13-17H2,1-3H3,(H,32,40)(H,33,39)/t20-,23+,24-,26+,27-/m1/s1
InChIKey
ADUWYYNAXBRRBG-IJCNKBJCSA-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.2414 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.24868 240.2
[M+Na]+ 646.23062 239.4
[M-H]- 622.23412 248.0
[M+NH4]+ 641.27522 239.1
[M+K]+ 662.20456 239.4
[M+H-H2O]+ 606.23866 232.7
[M+HCOO]- 668.23960 243.0
[M+CH3COO]- 682.25525 262.5
[M+Na-2H]- 644.21607 234.3
[M]+ 623.24085 242.6
[M]- 623.24195 242.6
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.