CID 6918448

Neomangiferin

Structural Information

Molecular Formula
C25H28O16
SMILES
C1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1
InChIKey
VUWOVGXVRYBSGI-IRXABLMPSA-N
Compound name
1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

122
Patents

584.13776 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.14504 227.4
[M+Na]+ 607.12698 231.0
[M-H]- 583.13048 222.4
[M+NH4]+ 602.17158 228.8
[M+K]+ 623.10092 228.6
[M+H-H2O]+ 567.13502 222.0
[M+HCOO]- 629.13596 230.9
[M+CH3COO]- 643.15161 235.1
[M+Na-2H]- 605.11243 250.1
[M]+ 584.13721 236.1
[M]- 584.13831 236.1
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

patents stripe