PubChemLite - Methyl 3-[(1s,4s,5s,6s,8s,9r)-9-hydroxy-4-(1-hydroxy-1-methyl-ethyl)-5-methyl-10-oxo-12-vinyl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoate (C22H34O5)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H](CC[C@]23[C@H]1C[C@H]([C@H](C2=O)O)C(C3)C=C)C(C)(C)O)CCC(=O)OC

InChI

InChI=1S/C22H34O5/c1-6-13-12-22-10-7-15(20(2,3)26)21(4,9-8-17(23)27-5)16(22)11-14(13)18(24)19(22)25/h6,13-16,18,24,26H,1,7-12H2,2-5H3/t13?,14-,15+,16-,18+,21+,22-/m0/s1

InChIKey

LRTCCZWCNLQIHZ-FRWXEDCHSA-N

Compound name

methyl 3-[(1S,4S,5S,6S,8S,9R)-12-ethenyl-9-hydroxy-4-(2-hydroxypropan-2-yl)-5-methyl-10-oxo-5-tricyclo[6.2.2.01,6]dodecanyl]propanoate

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]+	379.24791	194.9
[M+Na]+	401.22985	197.2
[M-H]-	377.23335	189.8
[M+NH4]+	396.27445	214.0
[M+K]+	417.20379	193.6
[M+H-H2O]+	361.23789	190.3
[M+HCOO]-	423.23883	195.1
[M+CH3COO]-	437.25448	222.5
[M+Na-2H]-	399.21530	198.9
[M]+	378.24008	196.2
[M]-	378.24118	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.24791

194.9

[M+Na]+

401.22985

197.2

[M-H]-

377.23335

189.8

[M+NH4]+

396.27445

214.0

[M+K]+

417.20379

193.6

[M+H-H2O]+

361.23789

190.3

[M+HCOO]-

423.23883

195.1

[M+CH3COO]-

437.25448

222.5

[M+Na-2H]-

399.21530

198.9

[M]+

378.24008

196.2

[M]-

378.24118

196.2

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

Methyl 3-[(1s,4s,5s,6s,8s,9r)-9-hydroxy-4-(1-hydroxy-1-methyl-ethyl)-5-methyl-10-oxo-12-vinyl-5-tricyclo[6.2.2.01,6]dodecanyl]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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