CID 9890834

L-695256

Structural Information

Molecular Formula
C27H24N3O5
SMILES
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)C3=CC4=C(C=C3)C(=O)C5=C4C=CC(=C5)CN6C=C[N+](=C6)C)O
InChI
InChI=1S/C27H23N3O5/c1-14(31)23-22-11-19(24(27(34)35)30(22)26(23)33)16-4-6-18-20(10-16)17-5-3-15(9-21(17)25(18)32)12-29-8-7-28(2)13-29/h3-10,13-14,22-23,31H,11-12H2,1-2H3/p+1/t14-,22-,23-/m1/s1
InChIKey
ZPXTVRPOCJUEHR-BQKRCXSJSA-O
Compound name
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-[(3-methylimidazol-3-ium-1-yl)methyl]-9-oxofluoren-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

470.1716 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.17888 215.6
[M+Na]+ 493.16082 221.3
[M-H]- 469.16432 223.8
[M+NH4]+ 488.20542 219.9
[M+K]+ 509.13476 213.8
[M+H-H2O]+ 453.16886 206.2
[M+HCOO]- 515.16980 226.4
[M+CH3COO]- 529.18545 231.3
[M+Na-2H]- 491.14627 209.8
[M]+ 470.17105 226.5
[M]- 470.17215 226.5
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.