CID 87120

Dibenzo-30-crown-10

Structural Information

Molecular Formula
C28H40O10
SMILES
C1COCCOC2=CC=CC=C2OCCOCCOCCOCCOC3=CC=CC=C3OCCOCCO1
InChI
InChI=1S/C28H40O10/c1-2-6-26-25(5-1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-7-3-4-8-28(27)38-24-20-34-16-12-30-10-14-32-18-22-36-26/h1-8H,9-24H2
InChIKey
MXCSCGGRLMRZMF-UHFFFAOYSA-N
Compound name
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

991
Patents

536.26215 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.26943 211.5
[M+Na]+ 559.25137 210.1
[M-H]- 535.25487 221.1
[M+NH4]+ 554.29597 200.9
[M+K]+ 575.22531 220.5
[M+H-H2O]+ 519.25941 211.5
[M+HCOO]- 581.26035 209.8
[M+CH3COO]- 595.27600 214.4
[M+Na-2H]- 557.23682 213.3
[M]+ 536.26160 204.9
[M]- 536.26270 204.9
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