CID 6437058

Dinophysistoxin-1

Structural Information

Molecular Formula
C45H70O13
SMILES
CC1CCC2(C(CCCO2)C)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O
InChI
InChI=1S/C45H70O13/c1-25-21-35(56-45(23-25)36(47)13-12-32(55-45)24-42(7,51)41(49)50)26(2)10-11-31-15-17-43(54-31)18-16-34-40(57-43)37(48)30(6)39(53-34)33(46)22-28(4)38-27(3)14-19-44(58-38)29(5)9-8-20-52-44/h10-11,23,26-29,31-40,46-48,51H,6,8-9,12-22,24H2,1-5,7H3,(H,49,50)/b11-10+
InChIKey
CLBIEZBAENPDFY-ZHACJKMWSA-N
Compound name
3-[2-[(E)-4-[2-[3-(3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)-1-hydroxybutyl]-4-hydroxy-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

162
References

183
Patents

818.4816 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.48888 278.8
[M+Na]+ 841.47082 276.2
[M+NH4]+ 836.51542 277.1
[M+K]+ 857.44476 284.3
[M-H]- 817.47432 271.0
[M+Na-2H]- 839.45627 294.9
[M]+ 818.48105 275.7
[M]- 818.48215 275.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.