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
4
Annotation Hits

12244
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 289.1
[M+Na]+ 853.35002 301.7
[M-H]- 829.35352 291.8
[M+NH4]+ 848.39462 295.1
[M+K]+ 869.32396 294.4
[M+H-H2O]+ 813.35806 268.3
[M+HCOO]- 875.35900 295.0
[M+CH3COO]- 889.37465 297.0
[M+Na-2H]- 851.33547 293.4
[M]+ 830.36025 335.2
[M]- 830.36135 335.2
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.