PubChemLite - (3ar,6r,6as)-6-((s)-((s)-cyclohex-2-enyl)(hydroxy)methyl)-6a-methyl-4-oxo-hexahydro-2h-furo[3,2-c]pyrrole-6-carbaldehyde (C15H21NO4)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@@H](CCO1)C(=O)N[C@]2(C=O)[C@H]([C@H]3CCCC=C3)O

InChI

InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1

InChIKey

YVABESCRHMBHJD-FUQNVFFISA-N

Compound name

(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbaldehyde

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]+	280.15434	164.9
[M+Na]+	302.13628	170.3
[M-H]-	278.13978	168.5
[M+NH4]+	297.18088	184.8
[M+K]+	318.11022	167.7
[M+H-H2O]+	262.14432	160.2
[M+HCOO]-	324.14526	177.9
[M+CH3COO]-	338.16091	191.5
[M+Na-2H]-	300.12173	165.4
[M]+	279.14651	160.4
[M]-	279.14761	160.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

280.15434

164.9

[M+Na]+

302.13628

170.3

[M-H]-

278.13978

168.5

[M+NH4]+

297.18088

184.8

[M+K]+

318.11022

167.7

[M+H-H2O]+

262.14432

160.2

[M+HCOO]-

324.14526

177.9

[M+CH3COO]-

338.16091

191.5

[M+Na-2H]-

300.12173

165.4

[M]+

279.14651

160.4

[M]-

279.14761

160.4

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

(3ar,6r,6as)-6-((s)-((s)-cyclohex-2-enyl)(hydroxy)methyl)-6a-methyl-4-oxo-hexahydro-2h-furo[3,2-c]pyrrole-6-carbaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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