CID 155802387

Antillatoxin-b

Structural Information

Molecular Formula
C33H47N3O5
SMILES
C[C@@H]1[C@@H](OC(=O)CNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CC1=C)C)C)CCC2=CC=CC=C2)/C(=C/C(=C/C(C)(C)C)/C)/C
InChI
InChI=1S/C33H47N3O5/c1-21(19-33(6,7)8)17-23(3)30-24(4)22(2)18-28(37)35-25(5)32(40)36(9)27(31(39)34-20-29(38)41-30)16-15-26-13-11-10-12-14-26/h10-14,17,19,24-25,27,30H,2,15-16,18,20H2,1,3-9H3,(H,34,39)(H,35,37)/b21-19+,23-17+/t24-,25-,27-,30-/m0/s1
InChIKey
WBQWYSKGOKXFTF-SVVRQYGJSA-N
Compound name
(6S,9S,14S,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.35156 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.35884 239.1
[M+Na]+ 588.34078 241.7
[M-H]- 564.34428 237.8
[M+NH4]+ 583.38538 234.3
[M+K]+ 604.31472 235.8
[M+H-H2O]+ 548.34882 233.9
[M+HCOO]- 610.34976 239.6
[M+CH3COO]- 624.36541 249.9
[M+Na-2H]- 586.32623 226.9
[M]+ 565.35101 231.3
[M]- 565.35211 231.3
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.