CID 9808964

L-742728

Structural Information

Molecular Formula
C32H36N4O6
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1C3=CC4=C(C=C3)C(=O)C5=C4C=CC(=C5)C[N+]67CC[N+](CC6)(CC7)CC(=O)N)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C32H34N4O6/c1-17-26(29(32(41)42)34-28(17)27(18(2)37)31(34)40)20-4-6-22-23(14-20)21-5-3-19(13-24(21)30(22)39)15-35-7-10-36(11-8-35,12-9-35)16-25(33)38/h3-6,13-14,17-18,27-28,37H,7-12,15-16H2,1-2H3,(H-2,33,38,41,42)/p+2/t17-,18+,27+,28+,35?,36?/m0/s1
InChIKey
OQBXZXHSCNDZAY-CFZARQPGSA-P
Compound name
(4S,5R,6S)-3-[7-[[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]methyl]-9-oxofluoren-3-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.2635 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.27078 227.0
[M+Na]+ 595.25272 233.1
[M+NH4]+ 590.29732 233.0
[M+K]+ 611.22666 230.9
[M-H]- 571.25622 225.7
[M+Na-2H]- 593.23817 220.7
[M]+ 572.26295 226.9
[M]- 572.26405 226.9
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.