CID 101422753

Swertisin 2''-arabinoside

Structural Information

Molecular Formula
C27H30O14
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
InChI
InChI=1S/C27H30O14/c1-37-15-7-16-18(12(30)6-14(39-16)10-2-4-11(29)5-3-10)22(34)19(15)25-26(23(35)21(33)17(8-28)40-25)41-27-24(36)20(32)13(31)9-38-27/h2-7,13,17,20-21,23-29,31-36H,8-9H2,1H3/t13-,17-,20+,21-,23+,24-,25+,26-,27+/m1/s1
InChIKey
ITURUJYQEZMYRK-NPPOERFCSA-N
Compound name
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1636 Da
Monoisotopic Mass

-1.0
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

No patent data available for this compound.