CID 6324614

Iodoresiniferatoxin

Structural Information

Molecular Formula
C37H39IO9
SMILES
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C(=C6)I)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C
InChI
InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36-,37-/m1/s1
InChIKey
TZUJORCXGLGWDV-DZBJMWFRSA-N
Compound name
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-iodo-5-methoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

77
References

343
Patents

754.1639 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.17118 259.5
[M+Na]+ 777.15312 259.5
[M+NH4]+ 772.19772 263.6
[M+K]+ 793.12706 255.1
[M-H]- 753.15662 258.6
[M+Na-2H]- 775.13857 248.3
[M]+ 754.16335 258.8
[M]- 754.16445 258.8
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