CID 135408511

Prodigiosin

Structural Information

Molecular Formula
C20H25N3O
SMILES
CCCCCC1=C(NC(=C1)/C=C/2\C(=CC(=N2)C3=CC=CN3)OC)C
InChI
InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/b19-12+
InChIKey
SHUNBVWMKSXXOM-XDHOZWIPSA-N
Compound name
(2E)-3-methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

823
References

78
Patents

323.19977 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.20705 179.0
[M+Na]+ 346.18899 187.7
[M-H]- 322.19249 183.8
[M+NH4]+ 341.23359 193.6
[M+K]+ 362.16293 181.0
[M+H-H2O]+ 306.19703 170.3
[M+HCOO]- 368.19797 200.0
[M+CH3COO]- 382.21362 189.6
[M+Na-2H]- 344.17444 175.2
[M]+ 323.19922 181.7
[M]- 323.20032 181.7
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