CID 5742611

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

Structural Information

Molecular Formula
C31H36N4O7S
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=NOC=C5)C
InChI
InChI=1S/C31H36N4O7S/c1-31(2)27(29(39)32-16-21-12-13-42-34-21)35(18-43-31)30(40)23(36)15-20(14-19-8-4-3-5-9-19)28(38)33-26-22-10-6-7-11-25(22)41-17-24(26)37/h3-13,20,23-24,26-27,36-37H,14-18H2,1-2H3,(H,32,39)(H,33,38)/t20-,23+,24-,26+,27-/m1/s1
InChIKey
UAHPWHXJAKKRDE-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-(1,2-oxazol-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.23047 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.23775 237.5
[M+Na]+ 631.21969 236.0
[M-H]- 607.22319 246.0
[M+NH4]+ 626.26429 238.1
[M+K]+ 647.19363 236.1
[M+H-H2O]+ 591.22773 230.4
[M+HCOO]- 653.22867 241.5
[M+CH3COO]- 667.24432 258.5
[M+Na-2H]- 629.20514 232.2
[M]+ 608.22992 239.0
[M]- 608.23102 239.0
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.