CID 5486460

Stercobilin

Structural Information

Molecular Formula
C33H46N4O6
SMILES
CCC1C(C(=O)NC1CC2=N/C(=C\C3=C(C(=C(N3)CC4C(C(C(=O)N4)CC)C)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C
InChI
InChI=1S/C33H46N4O6/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/h15-16,19-21,26-27,34H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b29-15-
InChIKey
TYOWQSLRVAUSMI-FDVSRXAVSA-N
Compound name
3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[(4-ethyl-3-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethyl-4-methyl-5-oxopyrrolidin-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

252
Patents

594.34174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.34902 249.6
[M+Na]+ 617.33096 253.0
[M+NH4]+ 612.37556 248.1
[M+K]+ 633.30490 258.6
[M-H]- 593.33446 247.7
[M+Na-2H]- 615.31641 244.0
[M]+ 594.34119 248.5
[M]- 594.34229 248.5
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

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