CID 16131553

Tanthps

Structural Information

Molecular Formula
C76H46N4O12S4
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2S(=O)(=O)O)C4=C5C=CC(=C(C6=NC(=C(C7=CC=C(N7)C(=C8C=CC4=N8)C9=C1C=CC=CC1=C(C1=CC=CC=C19)S(=O)(=O)O)C1=C2C=CC=CC2=C(C2=CC=CC=C21)S(=O)(=O)O)C=C6)C1=C2C=CC=CC2=C(C2=CC=CC=C21)S(=O)(=O)O)N5
InChI
InChI=1S/C76H46N4O12S4/c81-93(82,83)73-49-25-9-1-17-41(49)65(42-18-2-10-26-50(42)73)69-57-33-35-59(77-57)70(66-43-19-3-11-27-51(43)74(94(84,85)86)52-28-12-4-20-44(52)66)61-37-39-63(79-61)72(68-47-23-7-15-31-55(47)76(96(90,91)92)56-32-16-8-24-48(56)68)64-40-38-62(80-64)71(60-36-34-58(69)78-60)67-45-21-5-13-29-53(45)75(95(87,88)89)54-30-14-6-22-46(54)67/h1-40,77,80H,(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)
InChIKey
QSNCQHDXYAIHMC-UHFFFAOYSA-N
Compound name
10-[10,15,20-tris(10-sulfoanthracen-9-yl)-21,23-dihydroporphyrin-5-yl]anthracene-9-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

1334.1995 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1335.2068 286.6
[M+Na]+ 1357.1887 307.0
[M-H]- 1333.1922 294.2
[M+NH4]+ 1352.2333 296.0
[M+K]+ 1373.1627 293.8
[M+H-H2O]+ 1317.1968 276.6
[M+HCOO]- 1379.1977 296.3
[M+CH3COO]- 1393.2134 297.5
[M+Na-2H]- 1355.1742 287.5
[M]+ 1334.1990 331.4
[M]- 1334.2000 331.4
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