PubChemLite - Helioscopinolide a (C20H28O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC[C@H](C4(C)C)O)C

InChI

InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1

InChIKey

KZIADLALQLRZIQ-RXFYRGCNSA-N

Compound name

(3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-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]+	317.21114	175.2
[M+Na]+	339.19308	183.2
[M-H]-	315.19658	180.1
[M+NH4]+	334.23768	197.2
[M+K]+	355.16702	178.8
[M+H-H2O]+	299.20112	169.8
[M+HCOO]-	361.20206	185.3
[M+CH3COO]-	375.21771	185.6
[M+Na-2H]-	337.17853	176.5
[M]+	316.20331	172.6
[M]-	316.20441	172.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

175.2

[M+Na]+

339.19308

183.2

[M-H]-

315.19658

180.1

[M+NH4]+

334.23768

197.2

[M+K]+

355.16702

178.8

[M+H-H2O]+

299.20112

169.8

[M+HCOO]-

361.20206

185.3

[M+CH3COO]-

375.21771

185.6

[M+Na-2H]-

337.17853

176.5

[M]+

316.20331

172.6

[M]-

316.20441

172.6

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

Helioscopinolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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