CID 91510

(-)-maackiain

Structural Information

Molecular Formula
C16H12O5
SMILES
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
InChI
InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
InChIKey
HUKSJTUUSUGIDC-ZBEGNZNMSA-N
Compound name
(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-ol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

73
References

369
Patents

284.06848 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 155.1
[M+Na]+ 307.05770 165.1
[M-H]- 283.06120 164.2
[M+NH4]+ 302.10230 172.6
[M+K]+ 323.03164 165.3
[M+H-H2O]+ 267.06574 151.9
[M+HCOO]- 329.06668 169.2
[M+CH3COO]- 343.08233 168.3
[M+Na-2H]- 305.04315 161.8
[M]+ 284.06793 159.3
[M]- 284.06903 159.3
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.