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 291.5
[M+Na]+ 1294.7258 286.4
[M-H]- 1270.7293 288.4
[M+NH4]+ 1289.7704 289.7
[M+K]+ 1310.6998 282.2
[M+H-H2O]+ 1254.7339 291.5
[M+HCOO]- 1316.7348 290.3
[M+CH3COO]- 1330.7505 291.4
[M+Na-2H]- 1292.7113 301.2
[M]+ 1271.7361 295.6
[M]- 1271.7371 295.6
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.