CID 5465257

Nsc642894

Structural Information

Molecular Formula
C60H58Br4N4O14
SMILES
C1COC2=C3CN4C(=O)N5CC6=C(C=CC7=C6CN8C5(C4(N(C8=O)CC3=C(C=C2)OCCOCCOC9=CC(=C(C=C9OCCOCCO7)Br)Br)C2=CC=CC=C2)C2=CC=CC=C2)OCCOCCOC2=CC(=C(C=C2OCCO1)Br)Br
InChI
InChI=1S/C60H58Br4N4O14/c61-45-31-53-55(33-47(45)63)81-29-21-73-17-25-77-51-13-14-52-44-38-68-58(70)66-36-42-41(35-65-57(69)67(37-43(44)51)60(68,40-9-5-2-6-10-40)59(65,66)39-7-3-1-4-8-39)49(75-23-15-71-19-27-79-53)11-12-50(42)76-24-16-72-20-28-80-54-32-46(62)48(64)34-56(54)82-30-22-74-18-26-78-52/h1-14,31-34H,15-30,35-38H2
InChIKey
OHZFWTLYXKEHMK-UHFFFAOYSA-N
Compound name
11,12,35,36-tetrabromo-50,51-diphenyl-2,5,8,15,18,21,26,29,32,39,42,45-dodecaoxa-49,52,57,59-tetrazadecacyclo[44.15.2.149,52.09,14.022,55.025,54.033,38.047,61.050,59.051,57]tetrahexaconta-1(61),9,11,13,22(55),23,25(54),33,35,37,46,62-dodecaene-58,64-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1374.0684 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1375.0757 285.7
[M+Na]+ 1397.0576 284.5
[M-H]- 1373.0611 283.8
[M+NH4]+ 1392.1022 285.0
[M+K]+ 1413.0316 280.6
[M+H-H2O]+ 1357.0657 283.3
[M+HCOO]- 1419.0666 285.6
[M+CH3COO]- 1433.0823 286.5
[M+Na-2H]- 1395.0431 288.1
[M]+ 1374.0679 288.6
[M]- 1374.0689 288.6
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.