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]+ 1129.5942 323.1
[M+Na]+ 1151.5761 323.2
[M+NH4]+ 1146.6207 323.2
[M+K]+ 1167.5501 323.3
[M-H]- 1127.5796 323.1
[M+Na-2H]- 1149.5616 323.3
[M]+ 1128.5864 323.1
[M]- 1128.5874 323.1
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.