CID 15787478

Ns00073225

Structural Information

Molecular Formula
C33H38N4O6
SMILES
CCC\1=C(C(=O)N/C1=C/C2=C(C(=C(N2)C=C3C(=C(C(=CC4=NC(=O)C(=C4CC)C)N3)CCC(=O)O)C)C)CCC(=O)O)C
InChI
InChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34-35H,7-12H2,1-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-13?,26-14+,29-15?
InChIKey
TYXZSIKXNCZTQP-AWPPRCGNSA-N
Compound name
3-[5-[[4-(2-carboxyethyl)-5-[(E)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-2-[(3-ethyl-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

586.2791 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.286376 242.5
[M+Na]+ 609.268318 248.9
[M-H]- 585.271824 248.5
[M+NH4]+ 604.312923 245.5
[M+K]+ 625.242258 240.7
[M+H-H2O]+ 569.276360 236.8
[M+HCOO]- 631.277301 253.7
[M+CH3COO]- 645.292951 252.6
[M+Na-2H]- 607.253766 224.4
[M]+ 586.27855142 246.4
[M]- 586.27964858 246.4
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.