CID 10605718

23-ac-tolytoxin a

Structural Information

Molecular Formula
C48H77NO14
SMILES
CC1C(CC(C2(CO2)C(CC3CC=CC(O3)CC(C(/C=C(/C=C/C(=O)OC1C(C)C(C(C)CCC(=O)C(C)C(C(C)/C=C/N(C)C=O)OC)OC(=O)C)\C)O)OC)OC)OC)OC
InChI
InChI=1S/C48H77NO14/c1-29-17-20-44(54)63-47(34(6)46(61-35(7)51)30(2)18-19-38(52)32(4)45(59-13)31(3)21-22-49(8)28-50)33(5)40(55-9)26-43(58-12)48(27-60-48)42(57-11)25-37-16-14-15-36(62-37)24-41(56-10)39(53)23-29/h14-15,17,20-23,28,30-34,36-37,39-43,45-47,53H,16,18-19,24-27H2,1-13H3/b20-17+,22-21+,29-23+
InChIKey
XRFUHBYDYDAOID-SOQXAOFBSA-N
Compound name
[(E)-12-[formyl(methyl)amino]-2-[(12E,14E)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-9-methoxy-4,8,10-trimethyl-7-oxododec-11-en-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.5344 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.54168 291.3
[M+Na]+ 914.52362 294.8
[M-H]- 890.52712 294.0
[M+NH4]+ 909.56822 292.9
[M+K]+ 930.49756 275.3
[M+H-H2O]+ 874.53166 268.2
[M+HCOO]- 936.53260 293.6
[M+CH3COO]- 950.54825 312.4
[M+Na-2H]- 912.50907 318.6
[M]+ 891.53385 312.3
[M]- 891.53495 312.3
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.