CID 6335024

Boronated porphyrin

Structural Information

Molecular Formula
C46H42B40N4O12
SMILES
[B]1[B][B]C([B]1)[B]B(C2[B][B][B][B]2)C(=O)OCC(C3=C(C4=CC5=C(C(=C(N5)C=C6C(=C(C(=N6)C=C7C(=C(C(=N7)C=C3N4)C)CCC(=O)O)CCC(=O)O)C)C)C(COC(=O)B([B]C8[B][B][B][B]8)C9[B][B][B][B]9)OC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1)C)OC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1
InChI
InChI=1S/C46H42B40N4O12/c1-15-19(5-7-31(91)92)25-12-26-20(6-8-32(93)94)16(2)22(88-26)10-27-34(30(102-46(98)86(42-61-81-82-62-42)66-38-53-73-74-54-38)14-100-44(96)84(40-57-77-78-58-40)64-36-49-69-70-50-36)18(4)24(90-27)11-28-33(17(3)23(89-28)9-21(15)87-25)29(101-45(97)85(41-59-79-80-60-41)65-37-51-71-72-52-37)13-99-43(95)83(39-55-75-76-56-39)63-35-47-67-68-48-35/h9-12,29-30,35-42,89-90H,5-8,13-14H2,1-4H3,(H,91,92)(H,93,94)
InChIKey
OIXRDELXTAXGLF-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

1282.6521 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1283.6594 286.4
[M+Na]+ 1305.6413 295.1
[M-H]- 1281.6448 296.4
[M+NH4]+ 1300.6859 292.4
[M+K]+ 1321.6153 307.0
[M+H-H2O]+ 1265.6494 267.1
[M+HCOO]- 1327.6503 292.1
[M+CH3COO]- 1341.6660 293.5
[M+Na-2H]- 1303.6268 278.2
[M]+ 1282.6516 311.7
[M]- 1282.6526 311.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe