CID 373887

Dermocanarin-4

Structural Information

Molecular Formula
C32H28O11
SMILES
CC1(CC2=CC3=C(C(=O)C=C(C3=O)OC)C(=C2C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4OC)O)OC(=O)C1)O)O
InChI
InChI=1S/C32H28O11/c1-31(39)9-14-5-13-7-19(41-3)26-23-15(6-16-25(29(23)38)17(33)8-20(42-4)27(16)36)10-32(2,40)12-21(35)43-30(26)24(13)28(37)22(14)18(34)11-31/h5-8,37-40H,9-12H2,1-4H3
InChIKey
FODICJOAXWMHEC-UHFFFAOYSA-N
Compound name
3,13,19,23-tetrahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),6,10,18,20(25),26,28-nonaene-5,8,15,21-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.16315 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.17043 243.9
[M+Na]+ 611.15237 235.8
[M-H]- 587.15587 239.6
[M+NH4]+ 606.19697 239.6
[M+K]+ 627.12631 236.9
[M+H-H2O]+ 571.16041 231.1
[M+HCOO]- 633.16135 239.3
[M+CH3COO]- 647.17700 238.8
[M+Na-2H]- 609.13782 237.6
[M]+ 588.16260 239.2
[M]- 588.16370 239.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.