CID 44257477

Neobanol

Structural Information

Molecular Formula
C18H12O6
SMILES
C1C2(C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=CC6=C(C=C52)OCO6)O
InChI
InChI=1S/C18H12O6/c19-18-7-21-13-5-12-9(1-2-20-12)3-10(13)17(18)24-14-6-16-15(4-11(14)18)22-8-23-16/h1-6,17,19H,7-8H2
InChIKey
QVTNCCTYKIEOIS-UHFFFAOYSA-N
Compound name
7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaen-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0634 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07068 160.7
[M+Na]+ 347.05262 172.8
[M-H]- 323.05612 172.1
[M+NH4]+ 342.09722 179.7
[M+K]+ 363.02656 173.7
[M+H-H2O]+ 307.06066 159.5
[M+HCOO]- 369.06160 174.9
[M+CH3COO]- 383.07725 174.5
[M+Na-2H]- 345.03807 167.5
[M]+ 324.06285 168.9
[M]- 324.06395 168.9
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.