CID 150709

Silybin sodium hemisuccinate

Structural Information

Molecular Formula
C33H30O16
SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)O
InChI
InChI=1S/C33H30O16/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40)/t24-,31-,32-,33+/m1/s1
InChIKey
JXTPWYSSFFOISU-BMSWWXRLSA-N
Compound name
4-[[(2R,3R)-6-[(2R,3R)-3-(3-carboxypropanoyloxy)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

18
Patents

682.1534 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.16068 252.9
[M+Na]+ 705.14262 254.8
[M-H]- 681.14612 252.1
[M+NH4]+ 700.18722 254.6
[M+K]+ 721.11656 248.4
[M+H-H2O]+ 665.15066 243.0
[M+HCOO]- 727.15160 256.2
[M+CH3COO]- 741.16725 274.7
[M+Na-2H]- 703.12807 275.3
[M]+ 682.15285 270.0
[M]- 682.15395 270.0
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