CID 131750902

54-deoxyciguatoxin

Structural Information

Molecular Formula
C60H86O18
SMILES
CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)C)O)C)OC6CC7C(C(CC8C(O7)C/C=C\CC9C(O8)C=CC2C(O9)C=CC3C(O2)CC2C(O3)C(C3C(O2)CC=CC(O3)/C=C\C(CO)O)O)O)(OC6C1)C
InChI
InChI=1S/C60H86O18/c1-29-22-42-44(25-48-54(75-42)31(3)52(64)58-55(76-48)30(2)32(4)60(78-58)20-9-21-66-60)72-46-27-51-59(5,77-47(46)23-29)50(63)26-45-36(73-51)12-7-6-11-35-37(70-45)16-17-39-38(68-35)18-19-40-43(69-39)24-49-57(74-40)53(65)56-41(71-49)13-8-10-34(67-56)15-14-33(62)28-61/h6-8,10,14-19,29-58,61-65H,9,11-13,20-28H2,1-5H3/b7-6-,15-14-
InChIKey
RWSYPPRKMNWNII-HXDWTSBLSA-N
Compound name
(29Z)-16-[(Z)-3,4-dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

17
Patents

1094.5814 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.5887 222.4
[M+Na]+ 1117.5706 221.5
[M-H]- 1093.5741 221.9
[M+NH4]+ 1112.6152 221.9
[M+K]+ 1133.5446 221.7
[M+H-H2O]+ 1077.5787 221.4
[M+HCOO]- 1139.5796 221.8
[M+CH3COO]- 1153.5953 221.8
[M+Na-2H]- 1115.5561 221.6
[M]+ 1094.5809 221.9
[M]- 1094.5819 221.9
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

patents stripe