CID 6918321

Tin ethyl etiopurpurin dichloride

Structural Information

Molecular Formula
C37H42Cl2N4O2Sn
SMILES
CCC1=C(C2=CC3=C(C(=C4N3[Sn](N5C(=CC1=N2)[C@@H]([C@@]6(C5=C(C=C6C(=O)OCC)C7=NC(=C4)C(=C7C)CC)CC)C)(Cl)Cl)C)CC)C
InChI
InChI=1S/C37H43N4O2.2ClH.Sn/c1-10-23-19(6)29-17-33-25(12-3)21(8)34(40-33)26-15-27(36(42)43-14-5)37(13-4)22(9)30(41-35(26)37)18-32-24(11-2)20(7)28(39-32)16-31(23)38-29;;;/h15-18,22H,10-14H2,1-9H3,(H-,38,39,40,41,42);2*1H;/q-1;;;+4/p-3/t22-,37-;;;/m0.../s1
InChIKey
MCTOGTBIQBEIBZ-QHWUVJKOSA-K
Compound name
ethyl (3S,25R)-23,23-dichloro-3,9,14,19-tetraethyl-8,13,18,25-tetramethyl-1,24,26,27-tetraza-23-stannaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2(6),4,7(27),8,10,12,14,16,18,20(26),21-undecaene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1196
Patents

764.1707 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.17798 265.7
[M+Na]+ 787.15992 275.3
[M-H]- 763.16342 263.2
[M+NH4]+ 782.20452 277.8
[M+K]+ 803.13386 269.4
[M+H-H2O]+ 747.16796 265.1
[M+HCOO]- 809.16890 263.6
[M+CH3COO]- 823.18455 268.2
[M+Na-2H]- 785.14537 250.7
[M]+ 764.17015 280.5
[M]- 764.17125 280.5
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.