CID 499052

Dichloro-tetramethoxy-dimethyl-[?]

Structural Information

Molecular Formula
C46H40N4O6
SMILES
CC1=CC2=C(C(=C1)C=NC3=CC(=C(C=C3)C4=C(C=C(C=C4)N=CC5=CC(=CC(=C5O)C=NC6=CC(=C(C=C6)C7=C(C=C(C=C7)N=C2)OC)OC)C)OC)OC)O
InChI
InChI=1S/C46H40N4O6/c1-27-15-29-23-47-33-7-11-37(41(19-33)53-3)39-13-9-35(21-43(39)55-5)49-25-31-17-28(2)18-32(46(31)52)26-50-36-10-14-40(44(22-36)56-6)38-12-8-34(20-42(38)54-4)48-24-30(16-27)45(29)51/h7-26,51-52H,1-6H3
InChIKey
NQQFKQAGZQFPRX-UHFFFAOYSA-N
Compound name
3,17,20,34-tetramethoxy-10,27-dimethyl-6,14,23,31-tetrazaheptacyclo[30.2.2.22,5.215,18.219,22.18,12.125,29]tetratetraconta-1(34),2,4,6,8,10,12(42),13,15,17,19,21,23,25(37),26,28,30,32,35,38,40,43-docosaene-37,42-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.2948 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.30208 314.0
[M+Na]+ 767.28402 329.0
[M-H]- 743.28752 314.1
[M+NH4]+ 762.32862 317.4
[M+K]+ 783.25796 303.3
[M+H-H2O]+ 727.29206 300.2
[M+HCOO]- 789.29300 317.6
[M+CH3COO]- 803.30865 318.4
[M+Na-2H]- 765.26947 308.8
[M]+ 744.29425 331.4
[M]- 744.29535 331.4
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.