CID 439170

Ncgc00181302-01

Structural Information

Molecular Formula
C42H54N8O6S2
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N
InChI
InChI=1S/C42H54N8O6S2/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7/h13-16,23-24,27-28,49-50H,9-12,17-18,43-44H2,1-8H3,(H,45,55)(H,46,56)(H,51,52)(H,53,54)
InChIKey
LXLMBDDVKYWIHC-UHFFFAOYSA-N
Compound name
3-[8,13-bis[1-[2-amino-3-(methylamino)-3-oxopropyl]sulfanylethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12232
References

309
Patents

830.3608 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.36808 291.7
[M+Na]+ 853.35002 301.6
[M+NH4]+ 848.39462 297.7
[M+K]+ 869.32396 293.6
[M-H]- 829.35352 293.2
[M+Na-2H]- 851.33547 296.8
[M]+ 830.36025 296.6
[M]- 830.36135 296.6
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.