CID 126456547

Mycobilin b

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/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)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
PWYQXTMTYPLREX-SOSDAJRSSA-N
Compound name
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 244.6
[M+Na]+ 633.23196 250.7
[M-H]- 609.23546 251.0
[M+NH4]+ 628.27656 246.1
[M+K]+ 649.20590 243.0
[M+H-H2O]+ 593.24000 239.0
[M+HCOO]- 655.24094 256.2
[M+CH3COO]- 669.25659 257.6
[M+Na-2H]- 631.21741 226.5
[M]+ 610.24219 249.4
[M]- 610.24329 249.4
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.