PubChemLite - (4-nitrophenyl)methyl (4r,5r,6s)-3-[(diphenoxyphosphoryl)oxy]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (C29H27N2O10P)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1OP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])[C@@H](C)O

InChI

InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1

InChIKey

STULDTCHQXVRIX-PIYXRGFCSA-N

Compound name

(4-nitrophenyl)methyl (4R,5R,6S)-3-diphenoxyphosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	595.14758	229.9
[M+Na]+	617.12952	226.9
[M-H]-	593.13302	238.4
[M+NH4]+	612.17412	224.3
[M+K]+	633.10346	226.9
[M+H-H2O]+	577.13756	214.3
[M+HCOO]-	639.13850	248.0
[M+CH3COO]-	653.15415	250.8
[M+Na-2H]-	615.11497	228.7
[M]+	594.13975	241.2
[M]-	594.14085	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.14758

229.9

[M+Na]+

617.12952

226.9

[M-H]-

593.13302

238.4

[M+NH4]+

612.17412

224.3

[M+K]+

633.10346

226.9

[M+H-H2O]+

577.13756

214.3

[M+HCOO]-

639.13850

248.0

[M+CH3COO]-

653.15415

250.8

[M+Na-2H]-

615.11497

228.7

[M]+

594.13975

241.2

[M]-

594.14085

241.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(4-nitrophenyl)methyl (4r,5r,6s)-3-[(diphenoxyphosphoryl)oxy]-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe