CID 11198839

74288-40-7

Structural Information

Molecular Formula
C16H16N2O7
SMILES
C[C@H]([C@@H]1[C@H]2CC(=O)C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H16N2O7/c1-8(19)13-11-6-12(20)14(17(11)15(13)21)16(22)25-7-9-2-4-10(5-3-9)18(23)24/h2-5,8,11,13-14,19H,6-7H2,1H3/t8-,11-,13-,14?/m1/s1
InChIKey
YBIDYTOJOXKBLO-USLOAXSXSA-N
Compound name
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

389
Patents

348.09576 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.103036 174.1
[M+Na]+ 371.084978 177.0
[M-H]- 347.088484 178.7
[M+NH4]+ 366.129583 180.0
[M+K]+ 387.058918 174.7
[M+H-H2O]+ 331.093020 165.7
[M+HCOO]- 393.093961 190.6
[M+CH3COO]- 407.109611 207.3
[M+Na-2H]- 369.070426 174.2
[M]+ 348.09521142 182.3
[M]- 348.09630858 182.3
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

patents stripe