CID 635862

Bis(1,4-phenylene)-34-crown 10-ether

Structural Information

Molecular Formula
C28H40O10
SMILES
C1COCCOC2=CC=C(C=C2)OCCOCCOCCOCCOC3=CC=C(C=C3)OCCOCCO1
InChI
InChI=1S/C28H40O10/c1-2-26-4-3-25(1)35-21-17-31-13-9-29-11-15-33-19-23-37-27-5-7-28(8-6-27)38-24-20-34-16-12-30-10-14-32-18-22-36-26/h1-8H,9-24H2
InChIKey
REKDBTBSNFSNGP-UHFFFAOYSA-N
Compound name
2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(35),15,17,32(36),33,37-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

536.26215 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.26943 177.1
[M+Na]+ 559.25137 214.2
[M-H]- 535.25487 157.3
[M+NH4]+ 554.29597 170.8
[M+K]+ 575.22531 170.8
[M+H-H2O]+ 519.25941 173.0
[M+HCOO]- 581.26035 214.1
[M+CH3COO]- 595.27600 217.5
[M+Na-2H]- 557.23682 219.4
[M]+ 536.26160 216.7
[M]- 536.26270 216.7
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