CID 16131236

Copper, ((2,2',2'',2''',2''''-((29h,31h-phthalocyanine-c,c,c,c,c-pentayl-kappan29,kappan30,kappan31,kappan32)pentakis(methylene))pentakis(1h-isoindole-1,3(2h)-dionato))(2-))-

Structural Information

Molecular Formula
C77H43N13O10
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC4=C(C=C3)C5=NC6=NC(=NC7=C8C=CC(=CC8=C(N7)N=C9C1=C(C=C(C(=C1)CN1C(=O)C2=CC=CC=C2C1=O)CN1C(=O)C2=CC=CC=C2C1=O)C(=N9)N=C4N5)CN1C(=O)C2=CC=CC=C2C1=O)C1=C(C=CC=C16)CN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C77H43N13O10/c91-68-44-13-1-2-14-45(44)69(92)86(68)32-37-24-26-42-55(28-37)63-79-60(42)78-62-54-23-11-12-39(34-88-72(95)48-17-5-6-18-49(48)73(88)96)59(54)67(85-62)84-61-43-27-25-38(33-87-70(93)46-15-3-4-16-47(46)71(87)94)29-56(43)64(80-61)82-66-58-31-41(36-90-76(99)52-21-9-10-22-53(52)77(90)100)40(30-57(58)65(81-63)83-66)35-89-74(97)50-19-7-8-20-51(50)75(89)98/h1-31H,32-36H2,(H2,78,79,80,81,82,83,84,85)
InChIKey
JXESOJFDOXXQBK-UHFFFAOYSA-N
Compound name
2-[[17,25,33,34-tetrakis[(1,3-dioxoisoindol-2-yl)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1309.3256 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1310.3329 248.4
[M+Na]+ 1332.3148 263.4
[M-H]- 1308.3183 247.8
[M+NH4]+ 1327.3594 253.8
[M+K]+ 1348.2888 257.8
[M+H-H2O]+ 1292.3229 239.7
[M+HCOO]- 1354.3238 254.7
[M+CH3COO]- 1368.3395 256.8
[M+Na-2H]- 1330.3003 236.9
[M]+ 1309.3251 276.1
[M]- 1309.3261 276.1
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.