CID 126961187

Mycobilin a

Structural Information

Molecular Formula
C34H34N4O7
SMILES
CC\1=C(/C(=C\C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O
InChI
InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13+,26-14+
InChIKey
DPISFTABKHGYCU-GRMGBYEUSA-N
Compound name
3-[(2E,5E)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

610.24274 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.25002 250.5
[M+Na]+ 633.23196 257.2
[M+NH4]+ 628.27656 247.4
[M+K]+ 649.20590 262.6
[M-H]- 609.23546 248.3
[M+Na-2H]- 631.21741 247.5
[M]+ 610.24219 249.8
[M]- 610.24329 249.8
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.