CID 5488387

Astragaloside

Structural Information

Molecular Formula
C28H32O17
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
InChIKey
GPZLFWVUSQREQH-QDYVESOYSA-N
Compound name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

640.16394 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.17122 240.5
[M+Na]+ 663.15316 244.2
[M-H]- 639.15666 236.2
[M+NH4]+ 658.19776 241.9
[M+K]+ 679.12710 240.3
[M+H-H2O]+ 623.16120 234.0
[M+HCOO]- 685.16214 243.7
[M+CH3COO]- 699.17779 247.6
[M+Na-2H]- 661.13861 263.8
[M]+ 640.16339 249.0
[M]- 640.16449 249.0
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

patents stripe