CID 5288007

3-[(2z,5e)-2-[[3-(2-carboxyethyl)-5-[(z)-[(3r,4r)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1h-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

Structural Information

Molecular Formula
C33H40N4O6
SMILES
CC[C@@H]\1[C@H](C(=O)N/C1=C\C2=C(C(=C(N2)/C=C\3/C(=C(/C(=C\C4=NC(=O)C(=C4C)CC)/N3)C)CCC(=O)O)CCC(=O)O)C)C
InChI
InChI=1S/C33H40N4O6/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/h13-15,19-20,34-35H,7-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15-/t19-,20-/m1/s1
InChIKey
VUXLILWIGPBTLI-XPIJGMCFSA-N
Compound name
3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

588.2948 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30208 243.5
[M+Na]+ 611.28402 249.0
[M-H]- 587.28752 249.0
[M+NH4]+ 606.32862 246.3
[M+K]+ 627.25796 240.9
[M+H-H2O]+ 571.29206 237.9
[M+HCOO]- 633.29300 253.3
[M+CH3COO]- 647.30865 253.0
[M+Na-2H]- 609.26947 224.6
[M]+ 588.29425 246.0
[M]- 588.29535 246.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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