CID 503038

Tmps,co

Structural Information

Molecular Formula
C56H54N4O12S4
SMILES
CC1=CC(=C(C(=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=C(C(=C(C=C7C)C)S(=O)(=O)O)C)C8=C(C(=C(C=C8C)C)S(=O)(=O)O)C)C9=C(C(=C(C=C9C)C)S(=O)(=O)O)C)N3)C)S(=O)(=O)O)C
InChI
InChI=1S/C56H54N4O12S4/c1-25-21-29(5)53(73(61,62)63)33(9)45(25)49-37-13-15-39(57-37)50(46-26(2)22-30(6)54(34(46)10)74(64,65)66)41-17-19-43(59-41)52(48-28(4)24-32(8)56(36(48)12)76(70,71)72)44-20-18-42(60-44)51(40-16-14-38(49)58-40)47-27(3)23-31(7)55(35(47)11)75(67,68)69/h13-24,57-58H,1-12H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
PIWBFKDQNKGRTC-UHFFFAOYSA-N
Compound name
2,4,6-trimethyl-3-[10,15,20-tris(2,4,6-trimethyl-3-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1102.2621 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1103.2694 285.5
[M+Na]+ 1125.2513 309.6
[M-H]- 1101.2548 293.3
[M+NH4]+ 1120.2959 295.5
[M+K]+ 1141.2253 289.6
[M+H-H2O]+ 1085.2594 271.4
[M+HCOO]- 1147.2603 295.8
[M+CH3COO]- 1161.2760 297.7
[M+Na-2H]- 1123.2368 285.7
[M]+ 1102.2616 330.0
[M]- 1102.2626 330.0
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.