CID 409306

3-[(4z,10z,15z,19z)-7,12-dibromo-18-(2-carboxy-ethyl)-3,8,13,17-tetramethyl-22,24-dihydro-porphin-2-yl]-propionic acid

Structural Information

Molecular Formula
C30H28Br2N4O4
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)Br)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)Br
InChI
InChI=1S/C30H28Br2N4O4/c1-13-17(5-7-27(37)38)23-12-24-18(6-8-28(39)40)14(2)20(34-24)10-25-30(32)16(4)22(36-25)11-26-29(31)15(3)21(35-26)9-19(13)33-23/h9-12,35-36H,5-8H2,1-4H3,(H,37,38)(H,39,40)
InChIKey
UOPNFPUAXFTVEN-UHFFFAOYSA-N
Compound name
3-[8,13-dibromo-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.0477 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.05498 221.7
[M+Na]+ 689.03692 231.8
[M-H]- 665.04042 223.9
[M+NH4]+ 684.08152 231.9
[M+K]+ 705.01086 221.2
[M+H-H2O]+ 649.04496 234.6
[M+HCOO]- 711.04590 227.7
[M+CH3COO]- 725.06155 228.8
[M+Na-2H]- 687.02237 217.6
[M]+ 666.04715 259.6
[M]- 666.04825 259.6
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.