CID 634396

Meso-octamethylcalix(4)pyrrole

Structural Information

Molecular Formula
C28H36N4
SMILES
CC1(C2=CC=C(N2)C(C3=CC=C(N3)C(C4=CC=C(N4)C(C5=CC=C1N5)(C)C)(C)C)(C)C)C
InChI
InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3
InChIKey
XZCHDFOYWDLFEY-UHFFFAOYSA-N
Compound name
5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

428.294 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.30128 205.5
[M+Na]+ 451.28322 219.4
[M-H]- 427.28672 202.4
[M+NH4]+ 446.32782 226.9
[M+K]+ 467.25716 210.2
[M+H-H2O]+ 411.29126 202.4
[M+HCOO]- 473.29220 214.2
[M+CH3COO]- 487.30785 213.1
[M+Na-2H]- 449.26867 203.8
[M]+ 428.29345 208.9
[M]- 428.29455 208.9
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

patents stripe