CID 44257498

Neoduleen

Structural Information

Molecular Formula
C18H10O5
SMILES
C1C2=C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=CC6=C(C=C25)OCO6
InChI
InChI=1S/C18H10O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6H,7-8H2
InChIKey
YHDQXDYABIYVHP-UHFFFAOYSA-N
Compound name
7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-1(13),2(10),3,5,8,14,16(20),21-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.05283 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06011 156.8
[M+Na]+ 329.04205 170.5
[M-H]- 305.04555 170.2
[M+NH4]+ 324.08665 175.6
[M+K]+ 345.01599 171.6
[M+H-H2O]+ 289.05009 156.0
[M+HCOO]- 351.05103 175.3
[M+CH3COO]- 365.06668 172.1
[M+Na-2H]- 327.02750 164.2
[M]+ 306.05228 167.6
[M]- 306.05338 167.6
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

No patent data available for this compound.