CID 21774993

2,3-dihydroxy-ciguatoxin 3c

Structural Information

Molecular Formula
C57H84O18
SMILES
C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\C[C@@H]9[C@@H](O8)/C=C\C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)C[C@H]([C@@H](CO3)O)O)O)O)(O[C@@H]6C1)C
InChI
InChI=1S/C57H84O18/c1-26-18-38-40(22-45-51(72-38)28(3)49(61)55-52(73-45)27(2)29(4)57(75-55)16-9-17-64-57)68-42-24-48-56(5,74-43(42)19-26)47(60)23-41-35(70-48)11-7-6-10-32-33(67-41)12-8-13-34-36(65-32)14-15-37-39(66-34)21-46-54(71-37)50(62)53-44(69-46)20-30(58)31(59)25-63-53/h6-8,12,14-15,26-55,58-62H,9-11,13,16-25H2,1-5H3/b7-6-,12-8-/t26-,27+,28+,29+,30-,31-,32-,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-/m1/s1
InChIKey
VQXQRLSNRSKMKP-FCWXQPSFSA-N
Compound name
(1R,3S,4Z,7R,9S,11R,13S,15R,16R,19R,20R,21S,23R,26S,28R,30Z,33S,35R,37S,39R,41S,43R,44S,45S,46R,48S,49S,50S,51R,53S,55R,57R,59S,60R)-44,45,50,55,59-pentamethylspiro[2,8,12,18,22,27,34,38,42,47,52,58-dodecaoxadodecacyclo[31.28.0.03,28.07,26.09,23.011,21.013,19.035,59.037,57.039,53.041,51.043,48]henhexaconta-4,24,30-triene-46,2'-oxolane]-15,16,20,49,60-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1056.5658 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.5731 218.4
[M+Na]+ 1079.5550 218.3
[M-H]- 1055.5585 218.4
[M+NH4]+ 1074.5996 218.4
[M+K]+ 1095.5290 218.4
[M+H-H2O]+ 1039.5631 218.3
[M+HCOO]- 1101.5640 218.4
[M+CH3COO]- 1115.5797 218.4
[M+Na-2H]- 1077.5405 218.3
[M]+ 1056.5653 218.4
[M]- 1056.5663 218.4
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.