CID 492465

Neu5ac-s-gal.beta.ome

Structural Information

Molecular Formula
C18H31NO13S
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@H]([C@@H](CO)O)O)(C(=O)O)SC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC)O)O)O)O
InChI
InChI=1S/C18H31NO13S/c1-6(21)19-10-7(22)3-18(17(28)29,32-15(10)11(24)8(23)4-20)33-5-9-12(25)13(26)14(27)16(30-2)31-9/h7-16,20,22-27H,3-5H2,1-2H3,(H,19,21)(H,28,29)/t7-,8+,9+,10+,11-,12-,13-,14+,15+,16+,18-/m0/s1
InChIKey
WMDMEJIQLIUPHY-YSEURLOESA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

501.1516 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.15888 208.2
[M+Na]+ 524.14082 209.5
[M-H]- 500.14432 204.2
[M+NH4]+ 519.18542 209.0
[M+K]+ 540.11476 206.1
[M+H-H2O]+ 484.14886 198.2
[M+HCOO]- 546.14980 211.4
[M+CH3COO]- 560.16545 232.2
[M+Na-2H]- 522.12627 234.4
[M]+ 501.15105 218.1
[M]- 501.15215 218.1
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.