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
3
Annotation Hits

0
References

3
Patents

1140.6233 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.630576 218.2
[M+Na]+ 1163.612518 218.2
[M-H]- 1139.616024 218.2
[M+NH4]+ 1158.657123 218.2
[M+K]+ 1179.586458 218.2
[M+H-H2O]+ 1123.620560 218.1
[M+HCOO]- 1185.621501 218.2
[M+CH3COO]- 1199.637151 218.2
[M+Na-2H]- 1161.597966 218.2
[M]+ 1140.62275142 218.2
[M]- 1140.62384858 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

patents stripe