CID 71311111

57156-42-0

Structural Information

Molecular Formula
C32H22N8OSn
SMILES
C1=CC2=C3NC(=C2C=C1)NC4=C5C=CC=CC5=C6N4[Sn](=O)N7C(=C8C=CC=CC8=C7NC9=C1C=CC=CC1=C(N9)N6)N3
InChI
InChI=1S/C32H22N8.O.Sn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;;/h1-16,33,36-40H;;/q-2;;+2
InChIKey
ORGUYLFRARAGPP-UHFFFAOYSA-N
Compound name
9,18,27,36,37,39,40,41-octaza-38-stannadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene 38-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.0939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.10118 188.5
[M+Na]+ 677.08312 194.7
[M-H]- 653.08662 182.1
[M+NH4]+ 672.12772 190.8
[M+K]+ 693.05706 188.4
[M+H-H2O]+ 637.09116 184.8
[M+HCOO]- 699.09210 187.1
[M+CH3COO]- 713.10775 190.5
[M+Na-2H]- 675.06857 187.3
[M]+ 654.09335 187.8
[M]- 654.09445 187.8
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.