PubChemLite - [(3ar,4r,6e,10e,11ar)-10-(acetoxymethyl)-6-formyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydro-1h-cyclopenta[10]annulen-4-yl] 2-methylbutanoate (C23H30O6)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)O[C@@H]1C/C(=C\CC/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)C2)/COC(=O)C)/C=O

InChI

InChI=1S/C23H30O6/c1-5-14(2)23(27)29-21-10-17(12-24)7-6-8-18(13-28-16(4)25)9-19-11-20(26)15(3)22(19)21/h7,9,12,14,19,21-22H,3,5-6,8,10-11,13H2,1-2,4H3/b17-7+,18-9+/t14?,19-,21+,22-/m0/s1

InChIKey

BXZRFQVBZWPQCM-GCDMUJBNSA-N

Compound name

[(3aR,4R,6E,10E,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydro-1H-cyclopenta[10]annulen-4-yl] 2-methylbutanoate

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]+	403.21150	191.5
[M+Na]+	425.19344	196.1
[M-H]-	401.19694	192.7
[M+NH4]+	420.23804	202.9
[M+K]+	441.16738	194.2
[M+H-H2O]+	385.20148	189.2
[M+HCOO]-	447.20242	206.4
[M+CH3COO]-	461.21807	221.3
[M+Na-2H]-	423.17889	184.5
[M]+	402.20367	192.3
[M]-	402.20477	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.21150

191.5

[M+Na]+

425.19344

196.1

[M-H]-

401.19694

192.7

[M+NH4]+

420.23804

202.9

[M+K]+

441.16738

194.2

[M+H-H2O]+

385.20148

189.2

[M+HCOO]-

447.20242

206.4

[M+CH3COO]-

461.21807

221.3

[M+Na-2H]-

423.17889

184.5

[M]+

402.20367

192.3

[M]-

402.20477

192.3

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

[(3ar,4r,6e,10e,11ar)-10-(acetoxymethyl)-6-formyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydro-1h-cyclopenta[10]annulen-4-yl] 2-methylbutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe