PubChemLite - Chembl4469927 (C20H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/CO)CC(=C2C)C(=O)O)C

InChI

InChI=1S/C20H30O5/c1-12-5-7-20(4)13(2)15(18(24)25)10-16(20)19(12,3)8-6-14(11-21)9-17(22)23/h9,12,16,21H,5-8,10-11H2,1-4H3,(H,22,23)(H,24,25)/b14-9-/t12-,16-,19+,20+/m1/s1

InChIKey

YSCTZMHOHFVELB-PZHZMNCSSA-N

Compound name

(3aR,6R,7S,7aR)-7-[(Z)-4-carboxy-3-(hydroxymethyl)but-3-enyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-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	183.7
[M+Na]+	373.19854	188.6
[M-H]-	349.20204	183.2
[M+NH4]+	368.24314	201.8
[M+K]+	389.17248	184.7
[M+H-H2O]+	333.20658	181.1
[M+HCOO]-	395.20752	194.5
[M+CH3COO]-	409.22317	209.6
[M+Na-2H]-	371.18399	180.0
[M]+	350.20877	182.8
[M]-	350.20987	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

183.7

[M+Na]+

373.19854

188.6

[M-H]-

349.20204

183.2

[M+NH4]+

368.24314

201.8

[M+K]+

389.17248

184.7

[M+H-H2O]+

333.20658

181.1

[M+HCOO]-

395.20752

194.5

[M+CH3COO]-

409.22317

209.6

[M+Na-2H]-

371.18399

180.0

[M]+

350.20877

182.8

[M]-

350.20987

182.8

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

Chembl4469927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe