CID 389764

Nsc686360

Structural Information

Molecular Formula
C36H38O7
SMILES
C1COCCOC2=C3CC4=C(C(=CC=C4)CC5=C(C(=CC=C5)CC6=CC=CC(=C6O)CC2=CC=C3)OCCOCCO1)O
InChI
InChI=1S/C36H38O7/c37-33-25-5-1-6-26(33)22-30-10-4-12-32-24-28-8-2-7-27(34(28)38)23-31-11-3-9-29(21-25)35(31)42-19-17-40-15-13-39-14-16-41-18-20-43-36(30)32/h1-12,37-38H,13-24H2
InChIKey
ZBNAVRAQMVHOKL-UHFFFAOYSA-N
Compound name
3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene-40,41-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

582.2618 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.26908 202.9
[M+Na]+ 605.25102 189.9
[M-H]- 581.25452 185.8
[M+NH4]+ 600.29562 199.6
[M+K]+ 621.22496 197.3
[M+H-H2O]+ 565.25906 197.2
[M+HCOO]- 627.26000 184.8
[M+CH3COO]- 641.27565 195.9
[M+Na-2H]- 603.23647 204.5
[M]+ 582.26125 196.9
[M]- 582.26235 196.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.