CID 131752631

54-deoxy-50-hydroxyciguatoxin

Structural Information

Molecular Formula
C60H86O19
SMILES
CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CCCO5)C)(C)O)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/C60H86O19/c1-29-22-41-43(25-47-53(76-41)30(2)51(64)56-57(77-47)58(4,66)31(3)60(79-56)20-9-21-67-60)73-45-27-50-59(5,78-46(45)23-29)49(63)26-44-35(74-50)12-7-6-11-34-36(71-44)16-17-38-37(69-34)18-19-39-42(70-38)24-48-55(75-39)52(65)54-40(72-48)13-8-10-33(68-54)15-14-32(62)28-61/h6-8,10,14-19,29-57,61-66H,9,11-13,20-28H2,1-5H3/b7-6-,15-14-
InChIKey
WWCIRTDYOZROQE-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]-19,43,48,59-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1110.5763 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.583576 222.7
[M+Na]+ 1133.565518 221.9
[M-H]- 1109.569024 222.3
[M+NH4]+ 1128.610123 222.3
[M+K]+ 1149.539458 222.1
[M+H-H2O]+ 1093.573560 221.8
[M+HCOO]- 1155.574501 222.2
[M+CH3COO]- 1169.590151 222.1
[M+Na-2H]- 1131.550966 221.9
[M]+ 1110.57575142 222.2
[M]- 1110.57684858 222.2
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.