CID 129627869

Photofrin

Structural Information

Molecular Formula
C70H82N8O11
SMILES
C/C=C\1/C(=C(C(=N1)/C=C\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\4/C(=C(C=N4)C)CCC(=O)O)CCC(=O)O)C)/N2)C(C)OC(C)C\5=C(C=N/C5=C\C6=C(C(=C(N6)/C=C\7/C(=C(/C(=C/C8=N/C(=C\C)/C(=C8C)C(C)O)/N7)C)CCC(=O)O)CCC(=O)O)C)C)C)C(C)O)C
InChI
InChI=1S/C70H82N8O11/c1-15-49-38(8)69(42(12)80)61(73-49)28-55-40(10)70(62(78-55)27-53-37(7)46(18-22-64(83)84)57(77-53)29-56-45(17-21-63(81)82)33(3)31-71-56)44(14)89-43(13)67-34(4)32-72-60(67)26-52-36(6)48(20-24-66(87)88)59(76-52)30-58-47(19-23-65(85)86)35(5)51(75-58)25-54-39(9)68(41(11)79)50(16-2)74-54/h15-16,25-32,41-44,75-80H,17-24H2,1-14H3,(H,81,82)(H,83,84)(H,85,86)(H,87,88)/b49-15-,50-16-,51-25-,55-28-,56-29-,58-30-,60-26-,62-27-
InChIKey
UJTPBMXOVDZZBK-PFNVRJGWSA-N
Compound name
3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(5Z)-3-[1-[1-[(2Z)-2-[[4-(2-carboxyethyl)-5-[(Z)-[(5Z)-3-(2-carboxyethyl)-5-[[(5Z)-5-ethylidene-4-(1-hydroxyethyl)-3-methylpyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]ethoxy]ethyl]-5-[[(5Z)-5-ethylidene-3-(1-hydroxyethyl)-4-methylpyrrol-2-yl]methylidene]-4-methylpyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
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References

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Patents

1210.6104 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.617676 297.3
[M+Na]+ 1233.599618 309.7
[M-H]- 1209.603124 303.3
[M+NH4]+ 1228.644223 303.3
[M+K]+ 1249.573558 307.9
[M+H-H2O]+ 1193.607660 279.0
[M+HCOO]- 1255.608601 302.8
[M+CH3COO]- 1269.624251 304.3
[M+Na-2H]- 1231.585066 289.6
[M]+ 1210.60985142 330.2
[M]- 1210.61094858 330.2
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.

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No patent data available for this compound.