CID 14631859

45-hydroxyyessotoxin

Structural Information

Molecular Formula
C55H82O22S2
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)C(C=C)O)O)OC1(C9O)C)C
InChI
InChI=1S/C55H82O22S2/c1-10-30(56)27(2)11-14-51(5,58)50-29(4)19-39-38(72-50)25-46-55(9,75-39)49(57)48-42(71-46)23-41-47(73-48)28(3)12-15-53(7)44(70-41)26-43-54(8,77-53)16-13-31-32(69-43)20-34-33(66-31)21-35-36(67-34)22-40-37(68-35)24-45(76-79(62,63)64)52(6,74-40)17-18-65-78(59,60)61/h10-11,14,28,30-50,56-58H,1-2,4,12-13,15-26H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b14-11+
InChIKey
CWRLIVGLMMHNBD-SDNWHVSQSA-N
Compound name
[40-[(3E)-2,6-dihydroxy-5-methylideneocta-3,7-dien-2-yl]-34-hydroxy-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

5
References

0
Patents

1158.4739 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.4812 297.6
[M+Na]+ 1181.4631 297.6
[M+NH4]+ 1176.5077 297.7
[M+K]+ 1197.4371 301.7
[M-H]- 1157.4666 296.5
[M+Na-2H]- 1179.4486 304.8
[M]+ 1158.4734 297.2
[M]- 1158.4744 297.2
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.