PubChemLite - 4-[(3as,4r,7r,8as,8br)-2-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide (C24H24N4O5)

Structural Information

Molecular Formula

SMILES

C1[C@H](CN2[C@@H]1[C@H]3[C@@H]([C@@H]2C4=CC=C(C=C4)C(=N)N)C(=O)N(C3=O)CC5=CC6=C(C=C5)OCO6)O

InChI

InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1

InChIKey

CETLUACQMGBMFH-ZALSBGIRSA-N

Compound name

4-[(3aS,4R,7R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

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]+	449.18196	200.6
[M+Na]+	471.16390	206.3
[M-H]-	447.16740	211.7
[M+NH4]+	466.20850	212.6
[M+K]+	487.13784	203.5
[M+H-H2O]+	431.17194	196.8
[M+HCOO]-	493.17288	213.7
[M+CH3COO]-	507.18853	209.1
[M+Na-2H]-	469.14935	193.3
[M]+	448.17413	199.9
[M]-	448.17523	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.18196

200.6

[M+Na]+

471.16390

206.3

[M-H]-

447.16740

211.7

[M+NH4]+

466.20850

212.6

[M+K]+

487.13784

203.5

[M+H-H2O]+

431.17194

196.8

[M+HCOO]-

493.17288

213.7

[M+CH3COO]-

507.18853

209.1

[M+Na-2H]-

469.14935

193.3

[M]+

448.17413

199.9

[M]-

448.17523

199.9

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

4-[(3as,4r,7r,8as,8br)-2-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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