PubChemLite - Chembl48562 (C17H23N2O6P)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)P(=O)(OC)OC

InChI

InChI=1S/C17H23N2O6P/c1-12-15-14(19(16(12)20)26(22,23-2)24-3)9-10-18(15)17(21)25-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3/t12-,14-,15+/m0/s1

InChIKey

DFVOJHWDGTUIOJ-AEGPPILISA-N

Compound name

benzyl (3aS,6S,6aR)-4-dimethoxyphosphoryl-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-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]+	383.13664	186.3
[M+Na]+	405.11858	191.8
[M-H]-	381.12208	190.1
[M+NH4]+	400.16318	200.2
[M+K]+	421.09252	191.1
[M+H-H2O]+	365.12662	176.9
[M+HCOO]-	427.12756	207.8
[M+CH3COO]-	441.14321	216.7
[M+Na-2H]-	403.10403	182.4
[M]+	382.12881	190.9
[M]-	382.12991	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.13664

186.3

[M+Na]+

405.11858

191.8

[M-H]-

381.12208

190.1

[M+NH4]+

400.16318

200.2

[M+K]+

421.09252

191.1

[M+H-H2O]+

365.12662

176.9

[M+HCOO]-

427.12756

207.8

[M+CH3COO]-

441.14321

216.7

[M+Na-2H]-

403.10403

182.4

[M]+

382.12881

190.9

[M]-

382.12991

190.9

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

Chembl48562

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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