CID 44457542

Dtxsid00885576

Structural Information

Molecular Formula
C33H46N4O6
SMILES
CC[C@@H]1[C@H](C(=O)N[C@H]1CC2=C(C(=C(N2)/C=C\3/C(=C(C(=N3)C[C@H]4[C@@H]([C@H](C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
InChI
InChI=1S/C33H46N4O6/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/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b28-15-/t16-,19-,20-,21-,26+,27+/m1/s1
InChIKey
DEEUSUJLZQQESV-BQUSTMGCSA-N
Compound name
3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S,3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2S,3R,4R)-4-ethyl-3-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

0
Patents

594.34174 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.34902 246.2
[M+Na]+ 617.33096 248.5
[M-H]- 593.33446 250.2
[M+NH4]+ 612.37556 248.6
[M+K]+ 633.30490 241.9
[M+H-H2O]+ 577.33900 240.9
[M+HCOO]- 639.33994 251.7
[M+CH3COO]- 653.35559 256.3
[M+Na-2H]- 615.31641 225.3
[M]+ 594.34119 246.3
[M]- 594.34229 246.3
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

No patent data available for this compound.