CID 131752771

Brevetoxin b4a

Structural Information

Molecular Formula
C67H105NO18S
SMILES
CCCCCCCCCCCCCC(=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/C67H105NO18S/c1-9-10-11-12-13-14-15-16-17-18-19-22-58(71)68-43(62(73)74)38-87(75)37-41(36-69)28-42-29-52(70)67(8)56(76-42)31-48-49(83-67)30-47-44(77-48)21-20-24-63(4)57(80-47)35-66(7)55(84-63)33-54-64(5,86-66)25-23-45-60(82-54)39(2)26-46-51(78-45)34-65(6)53(79-46)32-50-61(85-65)40(3)27-59(72)81-50/h20-21,27,39,41-57,60-61,69-70H,9-19,22-26,28-38H2,1-8H3,(H,68,71)(H,73,74)/b21-20-
InChIKey
KYAFYTFKYPFMOV-MRCUWXFGSA-N
Compound name
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]sulfinyl-2-(tetradecanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1243.7052 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1244.7125 290.4
[M+Na]+ 1266.6944 285.3
[M-H]- 1242.6979 287.3
[M+NH4]+ 1261.7390 288.6
[M+K]+ 1282.6684 281.2
[M+H-H2O]+ 1226.7025 290.5
[M+HCOO]- 1288.7034 289.2
[M+CH3COO]- 1302.7191 290.3
[M+Na-2H]- 1264.6799 300.1
[M]+ 1243.7047 294.5
[M]- 1243.7057 294.5
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.