PubChemLite - (1s,4r,5s,9s,10r,12s,14s)-12-hydroxy-5,9-dimethyl-11-oxo-14-propan-2-yl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecane-5-carboxylic acid (C20H30O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12C[C@@H](C(=O)[C@H]3[C@@]1(O2)CC[C@@H]4[C@@]3(CCC[C@]4(C)C(=O)O)C)O

InChI

InChI=1S/C20H30O5/c1-11(2)20-10-12(21)14(22)15-17(3)7-5-8-18(4,16(23)24)13(17)6-9-19(15,20)25-20/h11-13,15,21H,5-10H2,1-4H3,(H,23,24)/t12-,13+,15+,17-,18-,19-,20-/m0/s1

InChIKey

RSAYSRGOTMBJBX-YJZUFVEMSA-N

Compound name

(1S,4R,5S,9S,10R,12S,14S)-12-hydroxy-5,9-dimethyl-11-oxo-14-propan-2-yl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecane-5-carboxylic acid

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]+	351.21660	182.6
[M+Na]+	373.19854	189.5
[M-H]-	349.20204	186.5
[M+NH4]+	368.24314	198.3
[M+K]+	389.17248	189.6
[M+H-H2O]+	333.20658	179.3
[M+HCOO]-	395.20752	186.1
[M+CH3COO]-	409.22317	214.2
[M+Na-2H]-	371.18399	185.8
[M]+	350.20877	183.7
[M]-	350.20987	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

182.6

[M+Na]+

373.19854

189.5

[M-H]-

349.20204

186.5

[M+NH4]+

368.24314

198.3

[M+K]+

389.17248

189.6

[M+H-H2O]+

333.20658

179.3

[M+HCOO]-

395.20752

186.1

[M+CH3COO]-

409.22317

214.2

[M+Na-2H]-

371.18399

185.8

[M]+

350.20877

183.7

[M]-

350.20987

183.7

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

(1s,4r,5s,9s,10r,12s,14s)-12-hydroxy-5,9-dimethyl-11-oxo-14-propan-2-yl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecane-5-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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