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]+ 529.148636 212.7
[M+Na]+ 551.130578 210.9
[M-H]- 527.134084 212.3
[M+NH4]+ 546.175183 214.0
[M+K]+ 567.104518 211.6
[M+H-H2O]+ 511.138620 207.5
[M+HCOO]- 573.139561 211.8
[M+CH3COO]- 587.155211 236.8
[M+Na-2H]- 549.116026 205.9
[M]+ 528.14081142 211.1
[M]- 528.14190858 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.