CID 5941884

Mesobilirubin

Structural Information

Molecular Formula
C33H40N4O6
SMILES
CCC1=C(/C(=C/C2=C(C(=C(N2)CC3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C)CC)C)CCC(=O)O)CCC(=O)O)C)/NC1=O)C
InChI
InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
InChIKey
HVHKMUMXERBUAN-IFADSCNNSA-N
Compound name
3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

237
Patents

588.2948 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30208 249.1
[M+Na]+ 611.28402 254.5
[M+NH4]+ 606.32862 247.2
[M+K]+ 627.25796 259.7
[M-H]- 587.28752 247.2
[M+Na-2H]- 609.26947 244.9
[M]+ 588.29425 248.4
[M]- 588.29535 248.4
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