CID 16215736

Diarctigenin

Structural Information

Molecular Formula
C42H46O12
SMILES
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3)OC)O)C4=C(C(=CC(=C4)C[C@@H]5[C@H](COC5=O)CC6=CC(=C(C=C6)OC)OC)OC)O)OC
InChI
InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1
InChIKey
XYMRYKOVQDOJFH-VZNYXHRGSA-N
Compound name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
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