CID 131751250

Brevetoxin b2

Structural Information

Molecular Formula
C53H79NO17S
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(CO)CS(=O)CC(C(=O)O)N)O)C)C)(OC6(CC5)C)C
InChI
InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-
InChIKey
JQZZSWFXESQFCL-HJWRWDBZSA-N
Compound name
2-amino-3-[3-hydroxy-2-[[(21Z)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-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-14-yl]methyl]propyl]sulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1033.5068 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.5141 297.8
[M+Na]+ 1056.4960 297.5
[M+NH4]+ 1051.5406 297.9
[M+K]+ 1072.4700 301.1
[M-H]- 1032.4995 296.9
[M+Na-2H]- 1054.4815 303.1
[M]+ 1033.5063 297.4
[M]- 1033.5073 297.4
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.