CID 77519848

Azaspiracid 2

Structural Information

Molecular Formula
C48H73NO12
SMILES
CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(CC(C(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC(=CC(O9)/C=C/CCC(=O)O)C)C)O)O)C)C
InChI
InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+
InChIKey
FWMJPUBOGPIFOU-PKNBQFBNSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

855.5133 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.520576 273.0
[M+Na]+ 878.502518 269.5
[M-H]- 854.506024 271.1
[M+NH4]+ 873.547123 273.5
[M+K]+ 894.476458 278.5
[M+H-H2O]+ 838.510560 272.8
[M+HCOO]- 900.511501 274.5
[M+CH3COO]- 914.527151 277.3
[M+Na-2H]- 876.487966 290.4
[M]+ 855.51275142 280.5
[M]- 855.51384858 280.5
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.