Chembl3544686 (C24H38O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)OC(=O)[C@@H](C)C(C)O

InChI

InChI=1S/C24H38O7/c1-13-9-17-6-5-14(2)20(8-7-18(26)11-19(27)12-22(28)29)23(17)21(10-13)31-24(30)15(3)16(4)25/h5-6,9,13-16,18-21,23,25-27H,7-8,10-12H2,1-4H3,(H,28,29)/t13-,14-,15-,16?,18+,19+,20-,21-,23-/m0/s1

InChIKey

GWOSNYDXMPKPRY-FNXUIADHSA-N

Compound name

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic 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]+	439.269026	205.9
[M+Na]+	461.250968	205.1
[M-H]-	437.254474	202.5
[M+NH4]+	456.295573	213.1
[M+K]+	477.224908	203.7
[M+H-H2O]+	421.259010	199.8
[M+HCOO]-	483.259951	210.3
[M+CH3COO]-	497.275601	228.7
[M+Na-2H]-	459.236416	195.9
[M]+	438.26120142	204.8
[M]-	438.26229858	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.269026

205.9

[M+Na]+

461.250968

205.1

[M-H]-

437.254474

202.5

[M+NH4]+

456.295573

213.1

[M+K]+

477.224908

203.7

[M+H-H2O]+

421.259010

199.8

[M+HCOO]-

483.259951

210.3

[M+CH3COO]-

497.275601

228.7

[M+Na-2H]-

459.236416

195.9

[M]+

438.26120142

204.8

[M]-

438.26229858

204.8

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

Chembl3544686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe