CID 16129777

Nsc653140

Structural Information

Molecular Formula
C80H50N8O8
SMILES
C1=CC=C(C(=C1)CN2C(=O)C3=CC=CC=C3C2=O)C4=C5C=CC(=C(C6=NC(=C(C7=CC=C(N7)C(=C8C=CC4=N8)C9=CC=CC=C9CN1C(=O)C2=CC=CC=C2C1=O)C1=CC=CC=C1CN1C(=O)C2=CC=CC=C2C1=O)C=C6)C1=CC=CC=C1CN1C(=O)C2=CC=CC=C2C1=O)N5
InChI
InChI=1S/C80H50N8O8/c89-73-53-25-9-10-26-54(53)74(90)85(73)41-45-17-1-5-21-49(45)69-61-33-35-63(81-61)70(50-22-6-2-18-46(50)42-86-75(91)55-27-11-12-28-56(55)76(86)92)65-37-39-67(83-65)72(52-24-8-4-20-48(52)44-88-79(95)59-31-15-16-32-60(59)80(88)96)68-40-38-66(84-68)71(64-36-34-62(69)82-64)51-23-7-3-19-47(51)43-87-77(93)57-29-13-14-30-58(57)78(87)94/h1-40,81,84H,41-44H2
InChIKey
VYAXVOPMPBXIPS-UHFFFAOYSA-N
Compound name
2-[[2-[10,15,20-tris[2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1250.3751 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.3824 252.2
[M+Na]+ 1273.3643 270.5
[M-H]- 1249.3678 257.1
[M+NH4]+ 1268.4089 260.0
[M+K]+ 1289.3383 264.4
[M+H-H2O]+ 1233.3724 237.9
[M+HCOO]- 1295.3733 260.8
[M+CH3COO]- 1309.3890 263.0
[M+Na-2H]- 1271.3498 245.6
[M]+ 1250.3746 287.7
[M]- 1250.3756 287.7
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.