CID 5353448

Brevetoxin 3

Structural Information

Molecular Formula
C50H72O14
SMILES
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(C/C=C\C9C(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/b10-9-
InChIKey
BKMHDYJRAAJTAD-KTKRTIGZSA-N
Compound name
(21Z)-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

31
References

1
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 293.4
[M+Na]+ 919.48142 292.8
[M+NH4]+ 914.52602 293.2
[M+K]+ 935.45536 296.9
[M-H]- 895.48492 292.2
[M+Na-2H]- 917.46687 298.0
[M]+ 896.49165 292.7
[M]- 896.49275 292.7
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

patents stripe