CID 5491293

Schumanniofoside

Structural Information

Molecular Formula
C30H36NO15
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3C4=C(C=C[N+]3(C)C)OC5=C(C4=O)C(=C6C(=C5)OC(=CC6=O)C)O)CO)O)O)O)O)O
InChI
InChI=1S/C30H35NO15/c1-10-7-12(33)17-14(41-10)8-15-18(22(17)36)23(37)19-13(43-15)5-6-31(3,4)28(19)46-30-27(25(39)21(35)16(9-32)44-30)45-29-26(40)24(38)20(34)11(2)42-29/h5-8,11,16,20-21,24-30,32,34-35,38-40H,9H2,1-4H3/p+1/t11-,16-,20-,21-,24+,25+,26-,27-,28?,29+,30+/m1/s1
InChIKey
JHVKXRVNXKCDAM-IGKNRRDFSA-O
Compound name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-6,6,15-trimethyl-2,16-dioxa-6-azoniatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3(8),4,11,14,17-hexaene-9,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.2085 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.21578 236.1
[M+Na]+ 673.19772 242.0
[M-H]- 649.20122 230.7
[M+NH4]+ 668.24232 238.9
[M+K]+ 689.17166 235.1
[M+H-H2O]+ 633.20576 233.9
[M+HCOO]- 695.20670 240.9
[M+CH3COO]- 709.22235 244.8
[M+Na-2H]- 671.18317 259.7
[M]+ 650.20795 260.0
[M]- 650.20905 260.0
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.