CID 3001850

Schembl29441509

Structural Information

Molecular Formula
C44H34N4O4
SMILES
C1=CC=C(C(=C1)/C/2=C\3/N/C(=C(\C4N/C(=C(\C5=CC=C(N5)/C(=C/6\NC2C=C6)/C7=CC=CC=C7O)/C8=CC=CC=C8O)/C=C4)/C9=CC=CC=C9O)/C=C3)O
InChI
InChI=1S/C44H34N4O4/c49-37-13-5-1-9-25(37)41-29-17-19-31(45-29)42(26-10-2-6-14-38(26)50)33-21-23-35(47-33)44(28-12-4-8-16-40(28)52)36-24-22-34(48-36)43(32-20-18-30(41)46-32)27-11-3-7-15-39(27)51/h1-24,29,34,45-52H/b41-30-,42-31-,43-32-,44-36-
InChIKey
WSEOZJWPMYGPEJ-VKODDDFWSA-N
Compound name
2-[(1Z,5Z,9Z,14Z)-10,15,20-tris(2-hydroxyphenyl)-4,11,21,22,23,24-hexahydroporphyrin-5-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

682.258 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.26528 215.2
[M+Na]+ 705.24722 219.9
[M-H]- 681.25072 221.2
[M+NH4]+ 700.29182 214.9
[M+K]+ 721.22116 214.2
[M+H-H2O]+ 665.25526 213.4
[M+HCOO]- 727.25620 219.5
[M+CH3COO]- 741.27185 218.4
[M+Na-2H]- 703.23267 210.9
[M]+ 682.25745 214.9
[M]- 682.25855 214.9
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.