CID 135926544

3-[(3s,4s,5z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methylidene]-2-[(2z)-2-[(3-ethyl-5-formyl-4-methyl-1h-pyrrol-2-yl)methylidene]-4-hydroxy-5-methoxycarbonyl-3-methyl-1h-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid

Structural Information

Molecular Formula
C35H38N4O7
SMILES
CCC1=C(NC(=C1C)C=O)/C=C\2/C(=C3C(=C(C(=C3O)C(=O)OC)C4=N/C(=C\C5C(=C(C(=O)N5)C=C)C)/[C@H]([C@@H]4CCC(=O)O)C)N2)C
InChI
InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,17,21,23,36,38,43H,2,8,10-11H2,1,3-7H3,(H,39,44)(H,41,42)/b22-12-,24-13-/t17-,21-,23?/m0/s1
InChIKey
AIIBDQBKETUIMV-YSSUGPPCSA-N
Compound name
3-[(3S,4S,5Z)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methylidene]-2-[(2Z)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methylidene]-4-hydroxy-5-methoxycarbonyl-3-methyl-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

626.27405 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.28133 250.3
[M+Na]+ 649.26327 256.7
[M-H]- 625.26677 258.8
[M+NH4]+ 644.30787 254.6
[M+K]+ 665.23721 250.5
[M+H-H2O]+ 609.27131 247.4
[M+HCOO]- 671.27225 261.3
[M+CH3COO]- 685.28790 260.7
[M+Na-2H]- 647.24872 230.9
[M]+ 626.27350 256.7
[M]- 626.27460 256.7
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.