CID 131752321

Azaspiracid 5

Structural Information

Molecular Formula
C46H69NO13
SMILES
CC1CC2C3C(CC4(O3)C(CC(CN4)C)C)OC(C1)(O2)CC(=C)C5C(C(CC(O5)(C(C6CC7C(O6)CC(C8(O7)CCC9(O8)CC=CC(O9)/C=C/CCC(=O)O)C)O)O)O)C
InChI
InChI=1S/C46H69NO13/c1-25-17-35-40-37(23-44(58-40)28(4)16-26(2)24-47-44)56-43(20-25,55-35)21-27(3)39-30(6)32(48)22-45(52,59-39)41(51)36-19-34-33(53-36)18-29(5)46(57-34)15-14-42(60-46)13-9-11-31(54-42)10-7-8-12-38(49)50/h7,9-11,25-26,28-37,39-41,47-48,51-52H,3,8,12-24H2,1-2,4-6H3,(H,49,50)/b10-7+
InChIKey
LSYSMWZQLCJTKR-JXMROGBWSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

843.47687 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.48415 275.0
[M+Na]+ 866.46609 272.2
[M+NH4]+ 861.51069 273.1
[M+K]+ 882.44003 281.6
[M-H]- 842.46959 267.7
[M+Na-2H]- 864.45154 283.4
[M]+ 843.47632 271.8
[M]- 843.47742 271.8
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.