CID 168490114

(2~{r})-~{n}-[4-[(2~{s},3~{r},4~{s},5~{r},6~{r})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide

Structural Information

Molecular Formula
C21H25NO6S2
SMILES
C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC=C(C=C2)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)S
InChI
InChI=1S/C21H25NO6S2/c23-11-15-17(24)18(25)19(26)21(28-15)30-14-8-6-13(7-9-14)22-20(27)16(29)10-12-4-2-1-3-5-12/h1-9,15-19,21,23-26,29H,10-11H2,(H,22,27)/t15-,16-,17+,18+,19-,21+/m1/s1
InChIKey
HPCWXOFHBXEOLS-SPGUCQGKSA-N
Compound name
(2R)-3-phenyl-2-sulfanyl-N-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylphenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.11234 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.11962 198.6
[M+Na]+ 474.10156 200.3
[M-H]- 450.10506 201.7
[M+NH4]+ 469.14616 203.2
[M+K]+ 490.07550 194.9
[M+H-H2O]+ 434.10960 190.8
[M+HCOO]- 496.11054 200.9
[M+CH3COO]- 510.12619 223.5
[M+Na-2H]- 472.08701 195.7
[M]+ 451.11179 197.7
[M]- 451.11289 197.7
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.