CID 131752627

6,7-dihydro-7-hydroxyciguatoxin

Structural Information

Molecular Formula
C60H88O20
SMILES
CC1CC2C(CC3C(O2)C(C(C4C(O3)C(C(C5(O4)CC(CO5)O)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)O)(OC6C1)C
InChI
InChI=1S/C60H88O20/c1-27-16-41-43(21-48-54(77-41)29(3)52(66)58-55(78-48)28(2)30(4)60(80-58)24-33(64)26-68-60)73-45-23-51-59(5,79-46(45)17-27)50(65)22-44-36(75-51)9-7-6-8-35-37(72-44)12-13-39-38(70-35)14-15-40-42(71-39)20-49-57(76-40)53(67)56-47(74-49)19-32(63)18-34(69-56)11-10-31(62)25-61/h6-7,10-15,27-58,61-67H,8-9,16-26H2,1-5H3/b7-6-,11-10-
InChIKey
GMAVVBHHYUTPNO-QOXWLJPHSA-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-4,23,29-triene-45,5'-oxolane]-3',14,19,48,59-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1128.5869 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1129.594176 222.7
[M+Na]+ 1151.576118 221.9
[M-H]- 1127.579624 222.3
[M+NH4]+ 1146.620723 222.3
[M+K]+ 1167.550058 222.1
[M+H-H2O]+ 1111.584160 221.8
[M+HCOO]- 1173.585101 222.2
[M+CH3COO]- 1187.600751 222.1
[M+Na-2H]- 1149.561566 221.9
[M]+ 1128.58635142 222.2
[M]- 1128.58744858 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.