CID 135409215

Nsc667504

Structural Information

Molecular Formula
C53H46N4O3
SMILES
CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)OCC9COC(O9)(C)C)C=C4)C1=CC=C(C=C1)C)N3
InChI
InChI=1S/C53H46N4O3/c1-32-6-12-35(13-7-32)49-41-22-24-43(54-41)50(36-14-8-33(2)9-15-36)45-26-28-47(56-45)52(38-18-20-39(21-19-38)58-30-40-31-59-53(4,5)60-40)48-29-27-46(57-48)51(44-25-23-42(49)55-44)37-16-10-34(3)11-17-37/h6-29,40,54,57H,30-31H2,1-5H3
InChIKey
GQTHTRCGPHVNJX-UHFFFAOYSA-N
Compound name
5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.357 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.36428 238.2
[M+Na]+ 809.34622 244.9
[M-H]- 785.34972 253.9
[M+NH4]+ 804.39082 238.4
[M+K]+ 825.32016 242.2
[M+H-H2O]+ 769.35426 234.5
[M+HCOO]- 831.35520 247.2
[M+CH3COO]- 845.37085 242.9
[M+Na-2H]- 807.33167 226.4
[M]+ 786.35645 246.0
[M]- 786.35755 246.0
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.