CID 9918734

Lemuteporfin

Structural Information

Molecular Formula
C44H48N4O10
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C6(C(C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OCCO)C(=C3C)CCC(=O)OCCO)C=C
InChI
InChI=1S/C44H48N4O10/c1-8-26-23(2)32-20-37-30-12-9-29(42(53)55-6)41(43(54)56-7)44(30,5)38(48-37)22-33-25(4)28(11-14-40(52)58-18-16-50)36(47-33)21-35-27(10-13-39(51)57-17-15-49)24(3)31(46-35)19-34(26)45-32/h8-9,12,19-22,41,45,47,49-50H,1,10-11,13-18H2,2-7H3
InChIKey
IKKAMLAWMNGIGM-UHFFFAOYSA-N
Compound name
dimethyl 5-ethenyl-10,14-bis[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

35
Patents

792.33704 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.34432 276.2
[M+Na]+ 815.32626 283.1
[M+NH4]+ 810.37086 279.6
[M+K]+ 831.30020 280.7
[M-H]- 791.32976 276.0
[M+Na-2H]- 813.31171 275.1
[M]+ 792.33649 278.3
[M]- 792.33759 278.3
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