CID 6288696

Bilirubin conjugate

Structural Information

Molecular Formula
C37H46N6O10S2
SMILES
CC1=C(NC(=C1CCC(=O)NCCS(=O)(=O)O)CC2=C(C(=C(N2)/C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)NCCS(=O)(=O)O)/C=C/4\C(=C(C(=O)N4)C=C)C
InChI
InChI=1S/C37H46N6O10S2/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53)/b30-17+,31-18+
InChIKey
IVYBPZIDQLNIHQ-HRTPUDOWSA-N
Compound name
2-[3-[5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxo-3-(2-sulfoethylamino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

798.27167 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.27895 254.4
[M+Na]+ 821.26089 265.0
[M-H]- 797.26439 254.6
[M+NH4]+ 816.30549 258.4
[M+K]+ 837.23483 261.1
[M+H-H2O]+ 781.26893 237.7
[M+HCOO]- 843.26987 259.3
[M+CH3COO]- 857.28552 285.0
[M+Na-2H]- 819.24634 255.8
[M]+ 798.27112 275.6
[M]- 798.27222 275.6
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.