CID 15605952

Manassantin a

Structural Information

Molecular Formula
C42H52O11
SMILES
C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)O[C@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C
InChI
InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1
InChIKey
ZGXXNVOBEIRACL-VOGCUZRYSA-N
Compound name
(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

85
Patents

732.35095 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.35823 279.0
[M+Na]+ 755.34017 289.7
[M+NH4]+ 750.38477 280.0
[M+K]+ 771.31411 287.7
[M-H]- 731.34367 286.3
[M+Na-2H]- 753.32562 281.9
[M]+ 732.35040 282.5
[M]- 732.35150 282.5
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