CID 131752772

Brevetoxin b4b

Structural Information

Molecular Formula
C69H109NO18S
SMILES
CCCCCCCCCCCCCCCC(=O)NC(CS(=O)CC(CC1CC(C2(C(O1)CC3C(O2)CC4C(O3)/C=C\CC5(C(O4)CC6(C(O5)CC7C(O6)(CCC8C(O7)C(CC9C(O8)CC1(C(O9)CC2C(O1)C(=CC(=O)O2)C)C)C)C)C)C)C)O)CO)C(=O)O
InChI
InChI=1S/C69H109NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-24-60(73)70-45(64(75)76)40-89(77)39-43(38-71)30-44-31-54(72)69(8)58(78-44)33-50-51(85-69)32-49-46(79-50)23-22-26-65(4)59(82-49)37-68(7)57(86-65)35-56-66(5,88-68)27-25-47-62(84-56)41(2)28-48-53(80-47)36-67(6)55(81-48)34-52-63(87-67)42(3)29-61(74)83-52/h22-23,29,41,43-59,62-63,71-72H,9-21,24-28,30-40H2,1-8H3,(H,70,73)(H,75,76)/b23-22-
InChIKey
SZLQDAWKHKBNOD-FCQUAONHSA-N
Compound name
2-(hexadecanoylamino)-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
2
Annotation Hits

0
References

0
Patents

1271.7366 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1272.7439 305.2
[M+Na]+ 1294.7258 305.0
[M+NH4]+ 1289.7704 305.3
[M+K]+ 1310.6998 308.1
[M-H]- 1270.7293 304.4
[M+Na-2H]- 1292.7113 310.5
[M]+ 1271.7361 304.9
[M]- 1271.7371 304.9
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.