CID 21593891

Caribbean ciguatoxin 1

Structural Information

Molecular Formula
C62H92O19
SMILES
C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)C[C@@H]([C@]4([C@H](O3)C[C@]5([C@H](O4)CC[C@H]6[C@](O5)(CC[C@](O6)(CO)O)C)C)C)O)O[C@H]7C[C@@H]8[C@]([C@@H](C[C@@H]9[C@@H](O8)C/C=C\C[C@@H]2[C@@H](O9)/C=C\C[C@@H]3[C@@H](O2)C=C[C@@H]2[C@@H](O3)C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)C[C@H](CCO2)O)O)(O[C@@H]7C1)C
InChI
InChI=1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/b7-6-,11-8-/t32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1
InChIKey
WFCQOYJANLJDGJ-AWRGGPNBSA-N
Compound name
(1R,3S,5Z,8R,10S,13R,15S,17R,21S,23S,25R,27S,29R,31Z,33S,35R,37R,38S,40R,42R,44S,46R,48S,49S,51R,54S,56S,59R,61S,63R,65S,67R,69S)-56-(hydroxymethyl)-38,42,49,59,61-pentamethyl-2,9,14,18,24,28,34,39,45,50,55,60,64,68-tetradecaoxatetradecacyclo[36.32.0.03,35.08,33.010,29.013,27.015,25.017,23.040,69.044,67.046,65.049,63.051,61.054,59]heptaconta-5,11,31-triene-21,37,48,56-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

1140.6233 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.6306 218.2
[M+Na]+ 1163.6125 218.2
[M-H]- 1139.6160 218.2
[M+NH4]+ 1158.6571 218.2
[M+K]+ 1179.5865 218.2
[M+H-H2O]+ 1123.6206 218.1
[M+HCOO]- 1185.6215 218.2
[M+CH3COO]- 1199.6372 218.2
[M+Na-2H]- 1161.5980 218.2
[M]+ 1140.6228 218.2
[M]- 1140.6238 218.2
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.