CID 131750929

45,46,47-trinoryessotoxin

Structural Information

Molecular Formula
C52H78O21S2
SMILES
CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(/C=C/C=C)O)OC1(C9O)C)C
InChI
InChI=1S/C52H78O21S2/c1-9-10-13-48(4,54)47-27(3)18-36-35(68-47)24-43-52(8,71-36)46(53)45-39(67-43)22-38-44(69-45)26(2)11-14-50(6)41(66-38)25-40-51(7,73-50)15-12-28-29(65-40)19-31-30(62-28)20-32-33(63-31)21-37-34(64-32)23-42(72-75(58,59)60)49(5,70-37)16-17-61-74(55,56)57/h9-10,13,26,28-47,53-54H,1,3,11-12,14-25H2,2,4-8H3,(H,55,56,57)(H,58,59,60)/b13-10+
InChIKey
LYPGDVMEINTKTH-JLHYYAGUSA-N
Compound name
[34-hydroxy-40-[(3E)-2-hydroxyhexa-3,5-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1102.4478 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1103.4551 295.9
[M+Na]+ 1125.4370 295.8
[M+NH4]+ 1120.4816 296.0
[M+K]+ 1141.4110 300.1
[M-H]- 1101.4405 294.7
[M+Na-2H]- 1123.4225 302.8
[M]+ 1102.4473 295.4
[M]- 1102.4483 295.4
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

No patent data available for this compound.