PubChemLite - 924910-84-9 (C21H26O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@]12[C@@H](O1)C[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3C=CC5=CC(=O)CC[C@]45C)O)C

InChI

InChI=1S/C21H26O4/c1-11(22)21-18(25-21)10-16-14-5-4-12-8-13(23)6-7-19(12,2)15(14)9-17(24)20(16,21)3/h4-5,8,14-18,24H,6-7,9-10H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-,21+/m1/s1

InChIKey

UEKBPJOUDFFTMZ-BFOQGOHBSA-N

Compound name

(1R,2S,4S,6R,7R,8R,10S,11R)-6-acetyl-8-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-15,17-dien-14-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]+	343.19038	181.7
[M+Na]+	365.17232	191.4
[M-H]-	341.17582	187.5
[M+NH4]+	360.21692	199.7
[M+K]+	381.14626	187.9
[M+H-H2O]+	325.18036	177.1
[M+HCOO]-	387.18130	188.5
[M+CH3COO]-	401.19695	191.3
[M+Na-2H]-	363.15777	184.6
[M]+	342.18255	183.9
[M]-	342.18365	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.19038

181.7

[M+Na]+

365.17232

191.4

[M-H]-

341.17582

187.5

[M+NH4]+

360.21692

199.7

[M+K]+

381.14626

187.9

[M+H-H2O]+

325.18036

177.1

[M+HCOO]-

387.18130

188.5

[M+CH3COO]-

401.19695

191.3

[M+Na-2H]-

363.15777

184.6

[M]+

342.18255

183.9

[M]-

342.18365

183.9

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

924910-84-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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