CID 3083466

Neoarctin b

Structural Information

Molecular Formula
C42H46O12
SMILES
COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)C[C@H]5COC(=O)[C@@H]5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC
InChI
InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1
InChIKey
TYEFCPJCPSRVMT-DSOCELCXSA-N
Compound name
(3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

742.29895 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.30623 281.1
[M+Na]+ 765.28817 293.0
[M+NH4]+ 760.33277 282.1
[M+K]+ 781.26211 291.5
[M-H]- 741.29167 291.2
[M+Na-2H]- 763.27362 283.5
[M]+ 742.29840 285.5
[M]- 742.29950 285.5
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