PubChemLite - 125356-08-3 (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3=O)O)C(=C)C4)(C)C

InChI

InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19+,20-/m0/s1

InChIKey

UQKJSKXVMBIKGF-IAPRJYDESA-N

Compound name

(1S,4S,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

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	173.6
[M+Na]+	339.19308	178.7
[M-H]-	315.19658	171.4
[M+NH4]+	334.23768	198.4
[M+K]+	355.16702	172.7
[M+H-H2O]+	299.20112	165.9
[M+HCOO]-	361.20206	174.9
[M+CH3COO]-	375.21771	181.0
[M+Na-2H]-	337.17853	178.8
[M]+	316.20331	170.3
[M]-	316.20441	170.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

173.6

[M+Na]+

339.19308

178.7

[M-H]-

315.19658

171.4

[M+NH4]+

334.23768

198.4

[M+K]+

355.16702

172.7

[M+H-H2O]+

299.20112

165.9

[M+HCOO]-

361.20206

174.9

[M+CH3COO]-

375.21771

181.0

[M+Na-2H]-

337.17853

178.8

[M]+

316.20331

170.3

[M]-

316.20441

170.3

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

125356-08-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe