CID 472095

Octaethylporphin

Structural Information

Molecular Formula
C37H48N4
SMILES
CCCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=CC5=NC(=CC1=N2)C(=C5CC)CC)N4)CC)CC)CC)CC)CC
InChI
InChI=1S/C37H48N4/c1-9-17-29-28(16-8)36-20-34-25(13-5)24(12-4)32(39-34)18-30-22(10-2)23(11-3)31(38-30)19-33-26(14-6)27(15-7)35(40-33)21-37(29)41-36/h18-21,38-39H,9-17H2,1-8H3
InChIKey
HTUFSKHXMFKEOI-UHFFFAOYSA-N
Compound name
2,3,7,8,12,13,18-heptaethyl-17-propyl-21,22-dihydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.3879 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.39518 246.6
[M+Na]+ 571.37712 257.2
[M-H]- 547.38062 245.5
[M+NH4]+ 566.42172 257.7
[M+K]+ 587.35106 248.8
[M+H-H2O]+ 531.38516 244.5
[M+HCOO]- 593.38610 258.2
[M+CH3COO]- 607.40175 252.0
[M+Na-2H]- 569.36257 236.6
[M]+ 548.38735 258.7
[M]- 548.38845 258.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.