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

367
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

literature stripe

Patent stripe

patents stripe