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]+ 399.14385 186.7
[M+Na]+ 421.12579 191.1
[M-H]- 397.12929 191.9
[M+NH4]+ 416.17039 191.0
[M+K]+ 437.09973 195.2
[M+H-H2O]+ 381.13383 182.8
[M+HCOO]- 443.13477 192.8
[M+CH3COO]- 457.15042 194.1
[M+Na-2H]- 419.11124 192.9
[M]+ 398.13602 185.6
[M]- 398.13712 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.