CID 23247216

Azaspiracid 4

Structural Information

Molecular Formula
C46H69NO13
SMILES
C[C@H]1CC[C@@](O[C@@H]1C(=C)C[C@]23C[C@@H](C[C@H](O2)[C@H]4[C@@H](O3)C[C@@]5(O4)[C@@H](C[C@@H](CN5)C)C)C)([C@H]([C@H]6C[C@H]7[C@@H](O6)C[C@@H]([C@@]8(O7)CC[C@@]9(O8)C=CC[C@H](O9)/C=C/[C@@H](CC(=O)O)O)C)O)O
InChI
InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)29(5)16-26(2)24-47-44)56-43(21-25,55-35)22-28(4)39-27(3)11-13-45(52,59-39)41(51)36-20-34-33(53-36)18-30(6)46(57-34)15-14-42(60-46)12-7-8-32(54-42)10-9-31(48)19-38(49)50/h7,9-10,12,25-27,29-37,39-41,47-48,51-52H,4,8,11,13-24H2,1-3,5-6H3,(H,49,50)/b10-9+/t25-,26+,27+,29-,30+,31+,32+,33+,34+,35+,36-,37+,39+,40+,41+,42+,43-,44-,45-,46-/m1/s1
InChIKey
OVUUSRBSEMRJGT-JOAUMJRMSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

843.47687 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.48415 273.5
[M+Na]+ 866.46609 269.0
[M-H]- 842.46959 271.7
[M+NH4]+ 861.51069 273.7
[M+K]+ 882.44003 279.4
[M+H-H2O]+ 826.47413 272.3
[M+HCOO]- 888.47507 274.6
[M+CH3COO]- 902.49072 277.5
[M+Na-2H]- 864.45154 290.0
[M]+ 843.47632 281.1
[M]- 843.47742 281.1
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

patents stripe