CID 14094550

Manganese(iii) sulfonatoporphyrin

Structural Information

Molecular Formula
C20H14N4O3S
SMILES
C1=CC2=CC3=CC(=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2)S(=O)(=O)O
InChI
InChI=1S/C20H14N4O3S/c25-28(26,27)20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18/h1-11,22,24H,(H,25,26,27)
InChIKey
MAALUHKWIJIUQW-UHFFFAOYSA-N
Compound name
21,22-dihydroporphyrin-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

390.07867 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.08595 182.6
[M+Na]+ 413.06789 196.7
[M-H]- 389.07139 182.0
[M+NH4]+ 408.11249 199.1
[M+K]+ 429.04183 194.3
[M+H-H2O]+ 373.07593 185.1
[M+HCOO]- 435.07687 195.0
[M+CH3COO]- 449.09252 193.0
[M+Na-2H]- 411.05334 186.9
[M]+ 390.07812 192.6
[M]- 390.07922 192.6
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