PubChemLite - (3as,6s,6ar)-4-acetyl-6-methyl-1-[1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one (C20H24N4O7S)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CCN2C(=O)C3CCCN3S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])N(C1=O)C(=O)C

InChI

InChI=1S/C20H24N4O7S/c1-12-18-16(23(13(2)25)19(12)26)9-11-21(18)20(27)17-4-3-10-22(17)32(30,31)15-7-5-14(6-8-15)24(28)29/h5-8,12,16-18H,3-4,9-11H2,1-2H3/t12-,16-,17?,18+/m0/s1

InChIKey

LSQKZFCGJPYDOK-VHTOEABJSA-N

Compound name

(3aS,6S,6aR)-4-acetyl-6-methyl-1-[1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

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]+	465.14385	209.6
[M+Na]+	487.12579	213.0
[M-H]-	463.12929	217.5
[M+NH4]+	482.17039	219.3
[M+K]+	503.09973	207.1
[M+H-H2O]+	447.13383	208.9
[M+HCOO]-	509.13477	218.6
[M+CH3COO]-	523.15042	222.6
[M+Na-2H]-	485.11124	206.0
[M]+	464.13602	208.5
[M]-	464.13712	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.14385

209.6

[M+Na]+

487.12579

213.0

[M-H]-

463.12929

217.5

[M+NH4]+

482.17039

219.3

[M+K]+

503.09973

207.1

[M+H-H2O]+

447.13383

208.9

[M+HCOO]-

509.13477

218.6

[M+CH3COO]-

523.15042

222.6

[M+Na-2H]-

485.11124

206.0

[M]+

464.13602

208.5

[M]-

464.13712

208.5

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

(3as,6s,6ar)-4-acetyl-6-methyl-1-[1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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