CID 25098914

Salmochelin sx

Structural Information

Molecular Formula
C16H21NO11
SMILES
C1=C(C=C(C(=C1C(=O)N[C@@H](CO)C(=O)O)O)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/t7-,9+,11+,12-,13+,14-/m0/s1
InChIKey
DZGUVNHTZMXFAA-SKLLSKDGSA-N
Compound name
(2S)-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.11145 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.11873 188.2
[M+Na]+ 426.10067 191.7
[M+NH4]+ 421.14527 187.4
[M+K]+ 442.07461 195.3
[M-H]- 402.10417 184.7
[M+Na-2H]- 424.08612 183.5
[M]+ 403.11090 186.6
[M]- 403.11200 186.6
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.