CID 166177231

Azaspiracid 2

Structural Information

Molecular Formula
C48H73NO12
SMILES
C[C@H]1C[C@@H]2[C@@H]3[C@@H](C[C@]4(O3)[C@H](C[C@H](CN4)C)C)O[C@](C1)(O2)CC(=C)[C@@H]5[C@H](C[C@H]([C@@](O5)([C@H]([C@@H]6C[C@@H]7[C@H](O6)C[C@H]([C@@]8(O7)CC[C@@]9(O8)CC(=C[C@H](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+/t27-,28+,29-,31-,32+,33+,34+,35+,36+,37+,38-,39+,41-,42+,43-,44+,45-,46-,47+,48+/m0/s1
InChIKey
FWMJPUBOGPIFOU-ITRIPTHSSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
4
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]+ 856.52058 273.0
[M+Na]+ 878.50252 269.5
[M-H]- 854.50602 271.1
[M+NH4]+ 873.54712 273.5
[M+K]+ 894.47646 278.5
[M+H-H2O]+ 838.51056 272.8
[M+HCOO]- 900.51150 274.5
[M+CH3COO]- 914.52715 277.3
[M+Na-2H]- 876.48797 290.4
[M]+ 855.51275 280.5
[M]- 855.51385 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.