CID 362911

Nsc627386

Structural Information

Molecular Formula
C22H22O7
SMILES
C1COCCOC2=CC=CC3=C2C(=O)C4=C(C3=O)C=CC=C4OCCOCCO1
InChI
InChI=1S/C22H22O7/c23-21-15-3-1-5-17-19(15)22(24)20-16(21)4-2-6-18(20)29-14-12-27-10-8-25-7-9-26-11-13-28-17/h1-6H,7-14H2
InChIKey
CDVLSTFERMNIJY-UHFFFAOYSA-N
Compound name
6,9,12,15,18-pentaoxatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-25,27-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.13657 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.143846 186.7
[M+Na]+ 421.125788 191.1
[M-H]- 397.129294 191.9
[M+NH4]+ 416.170393 191.0
[M+K]+ 437.099728 195.2
[M+H-H2O]+ 381.133830 182.8
[M+HCOO]- 443.134771 192.8
[M+CH3COO]- 457.150421 194.1
[M+Na-2H]- 419.111236 192.9
[M]+ 398.13602142 185.6
[M]- 398.13711858 185.6
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.