CID 155903238

O13(4)-desmethyl pfdcc

Structural Information

Molecular Formula
C33H38N4O7
SMILES
CCC1=C(C(=O)NC1CC2=C(C3=C(N2)/C(=C\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)O)C)C
InChI
InChI=1S/C33H38N4O7/c1-7-17-15(5)31(41)37-23(17)12-22-16(6)25-29(35-22)26(27(30(25)40)33(43)44)28-19(9-10-24(38)39)14(4)20(34-28)11-21-13(3)18(8-2)32(42)36-21/h8,14,19,21,23,27,35H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44)/b28-26-/t14-,19-,21?,23?,27+/m0/s1
InChIKey
DKRDLZLOHMLLPQ-ZGOOIZNUSA-N
Compound name
(5R,6Z)-6-[(3S,4S)-3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-3,4-dihydropyrrol-2-ylidene]-2-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-3-methyl-4-oxo-1H-cyclopenta[b]pyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.27405 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.28133 246.9
[M+Na]+ 625.26327 250.5
[M+NH4]+ 620.30787 245.5
[M+K]+ 641.23721 258.9
[M-H]- 601.26677 245.1
[M+Na-2H]- 623.24872 240.5
[M]+ 602.27350 245.9
[M]- 602.27460 245.9
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.