CID 76972186

Tinyatoxin

Structural Information

Molecular Formula
C36H38O8
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)O)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C
InChI
InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35-,36-/m1/s1
InChIKey
WWZMXEIBZCEIFB-ACAXUWNGSA-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-hydroxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

555
Patents

598.25665 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.26393 240.1
[M+Na]+ 621.24587 245.4
[M-H]- 597.24937 250.6
[M+NH4]+ 616.29047 251.7
[M+K]+ 637.21981 244.2
[M+H-H2O]+ 581.25391 233.1
[M+HCOO]- 643.25485 242.5
[M+CH3COO]- 657.27050 245.1
[M+Na-2H]- 619.23132 238.0
[M]+ 598.25610 242.8
[M]- 598.25720 242.8
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