CID 6335026

3-[(1z,4z,9z,15z)-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-7,12-bis[2-[tetraborolan-5-yl(tetraborolan-5-ylboranyl)boranyl]carbonyloxyethyl]-21,23-dihydroporphyrin-2-yl]propanoic acid

Structural Information

Molecular Formula
C40H40B20N4O8
SMILES
[B]1[B][B]C([B]1)[B]B(C2[B][B][B][B]2)C(=O)OCCC3=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)CCOC(=O)B([B]C8[B][B][B][B]8)C9[B][B][B][B]9)C
InChI
InChI=1S/C40H40B20N4O8/c1-17-21(5-7-33(65)66)31-16-32-22(6-8-34(67)68)18(2)27(64-32)14-30-24(10-12-72-40(70)60(38-47-57-58-48-38)50-36-43-53-54-44-36)20(4)28(63-30)15-29-23(19(3)26(61-29)13-25(17)62-31)9-11-71-39(69)59(37-45-55-56-46-37)49-35-41-51-52-42-35/h13-16,35-38,61,63H,5-12H2,1-4H3,(H,65,66)(H,67,68)
InChIKey
MCRVVMREQNXGTF-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

924.4707 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.47798 282.5
[M+Na]+ 947.45992 293.3
[M-H]- 923.46342 287.4
[M+NH4]+ 942.50452 287.4
[M+K]+ 963.43386 297.5
[M+H-H2O]+ 907.46796 260.2
[M+HCOO]- 969.46890 287.5
[M+CH3COO]- 983.48455 289.5
[M+Na-2H]- 945.44537 269.5
[M]+ 924.47015 304.9
[M]- 924.47125 304.9
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.