CID 2433

Brevetoxin-3

Structural Information

Molecular Formula
C50H72O14
SMILES
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)CO)O)C)C)(OC6(CC5)C)C
InChI
InChI=1S/C50H72O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,26,28-42,44-45,51-52H,1,11-15,17-24H2,2-8H3
InChIKey
BKMHDYJRAAJTAD-UHFFFAOYSA-N
Compound name
12-hydroxy-14-[2-(hydroxymethyl)prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

87
Patents

896.4922 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.49948 278.6
[M+Na]+ 919.48142 273.1
[M-H]- 895.48492 274.1
[M+NH4]+ 914.52602 276.3
[M+K]+ 935.45536 269.5
[M+H-H2O]+ 879.48946 278.7
[M+HCOO]- 941.49040 277.2
[M+CH3COO]- 955.50605 278.6
[M+Na-2H]- 917.46687 286.3
[M]+ 896.49165 279.5
[M]- 896.49275 279.5
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.