CID 131752017

3-de(2-(sulfooxy)ethyl)-3-(3-(sulfooxy)propyl)-yessotoxin

Structural Information

Molecular Formula
C56H84O21S2
SMILES
CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(/C=C/C(=C)CC=C)O)OC1(C9O)C)C
InChI
InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+
InChIKey
RVOXLHZDVJPIKK-GHRIWEEISA-N
Compound name
[34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(3-sulfooxypropyl)-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
2
Annotation Hits

0
References

0
Patents

1156.4946 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1157.5019 282.5
[M+Na]+ 1179.4838 279.5
[M-H]- 1155.4873 279.6
[M+NH4]+ 1174.5284 281.8
[M+K]+ 1195.4578 277.5
[M+H-H2O]+ 1139.4919 285.5
[M+HCOO]- 1201.4928 282.6
[M+CH3COO]- 1215.5085 284.0
[M+Na-2H]- 1177.4693 293.2
[M]+ 1156.4941 286.6
[M]- 1156.4951 286.6
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.