CID 370155

Nsc642893

Structural Information

Molecular Formula
C48H56N6O10
SMILES
C1COCCOC2=C3CN4C(=O)N5CC6=C(C=CC7=C6CN8C5(C4(N(C8=O)CC3=C(C=C2)OCCOCCNCCOCCO7)C9=CC=CC=C9)C2=CC=CC=C2)OCCOCCN1
InChI
InChI=1S/C48H56N6O10/c55-45-51-31-37-38-32-52-46(56)54-34-40-39(33-53(45)48(54,36-9-5-2-6-10-36)47(51,52)35-7-3-1-4-8-35)43-13-14-44(40)64-30-26-60-22-18-50-16-20-58-24-28-62-42(38)12-11-41(37)61-27-23-57-19-15-49-17-21-59-25-29-63-43/h1-14,49-50H,15-34H2
InChIKey
VSPIXAKZKXCUFM-UHFFFAOYSA-N
Compound name
36,37-diphenyl-2,5,11,14,19,22,28,31-octaoxa-8,25,35,38,43,45-hexazaoctacyclo[30.15.2.135,38.015,41.018,40.033,47.036,45.037,43]pentaconta-1(47),15(41),16,18(40),32,48-hexaene-44,50-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.40576 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.41304 229.8
[M+Na]+ 899.39498 223.5
[M-H]- 875.39848 218.5
[M+NH4]+ 894.43958 224.5
[M+K]+ 915.36892 208.1
[M+H-H2O]+ 859.40302 214.8
[M+HCOO]- 921.40396 226.5
[M+CH3COO]- 935.41961 229.6
[M+Na-2H]- 897.38043 227.8
[M]+ 876.40521 233.0
[M]- 876.40631 233.0
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.