CID 124704753

1251013-32-7

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₅

SMILES

CC(C)(C)OC(=O)N1C[C@H]2[C@@](C1)(CC(=O)N2)C(=O)O

InChI

InChI=1S/C12H18N2O5/c1-11(2,3)19-10(18)14-5-7-12(6-14,9(16)17)4-8(15)13-7/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)/t7-,12-/m0/s1

InChIKey

JNPYDFRHTSXAMF-MADCSZMMSA-N

Compound name

(3aS,6aR)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4,6,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-3a-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.12158 Da
Monoisotopic Mass: -0.7
XlogP (predicted)

Profile

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]+	271.128856	162.2
[M+Na]+	293.110798	168.6
[M-H]-	269.114304	161.4
[M+NH4]+	288.155403	181.0
[M+K]+	309.084738	167.2
[M+H-H2O]+	253.118840	158.3
[M+HCOO]-	315.119781	175.1
[M+CH3COO]-	329.135431	189.5
[M+Na-2H]-	291.096246	162.6
[M]+	270.12103142	160.8
[M]-	270.12212858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.