CID 118753555

Chembl3544592

Structural Information

Molecular Formula
C22H28N2O11S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C
InChI
InChI=1S/C22H28N2O11S/c1-22(2)16(20(33)35-21-14(28)12(26)13(27)15(34-21)19(31)32)24-17(36-22)11(18(29)30)23-10(25)8-9-6-4-3-5-7-9/h3-7,11-17,21,24,26-28H,8H2,1-2H3,(H,23,25)(H,29,30)(H,31,32)/t11-,12-,13-,14+,15-,16-,17+,21+/m0/s1
InChIKey
PKQDPOZSOAILHJ-HBLHAUERSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2R,4S)-2-[(R)-carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.14136 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.14864 212.7
[M+Na]+ 551.13058 210.9
[M-H]- 527.13408 212.3
[M+NH4]+ 546.17518 214.0
[M+K]+ 567.10452 211.6
[M+H-H2O]+ 511.13862 207.5
[M+HCOO]- 573.13956 211.8
[M+CH3COO]- 587.15521 236.8
[M+Na-2H]- 549.11603 205.9
[M]+ 528.14081 211.1
[M]- 528.14191 211.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.