CID 11968944

Sophorabioside

Structural Information

Molecular Formula
C27H30O14
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]2OC3=CC=C(C=C3)C4=COC5=CC(=CC(=C5C4=O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(38-10)41-25-23(35)21(33)17(8-28)40-27(25)39-13-4-2-11(3-5-13)14-9-37-16-7-12(29)6-15(30)18(16)20(14)32/h2-7,9-10,17,19,21-31,33-36H,8H2,1H3/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChIKey
SNJVNAXLTOIYQN-XQCQZFFBSA-N
Compound name
3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

578.1636 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 233.7
[M+Na]+ 601.15282 237.6
[M-H]- 577.15632 229.0
[M+NH4]+ 596.19742 235.1
[M+K]+ 617.12676 233.5
[M+H-H2O]+ 561.16086 225.7
[M+HCOO]- 623.16180 237.1
[M+CH3COO]- 637.17745 241.2
[M+Na-2H]- 599.13827 256.4
[M]+ 578.16305 243.5
[M]- 578.16415 243.5
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