PubChemLite - Glauconic acid (C18H20O7)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1/C=C\2/C(=O)OC(=O)[C@@]2(CC3=C([C@H]([C@@H]1CC)O)C(=O)OC3=O)C

InChI

InChI=1S/C18H20O7/c1-4-8-6-11-15(21)25-17(23)18(11,3)7-10-12(13(19)9(8)5-2)16(22)24-14(10)20/h6,8-9,13,19H,4-5,7H2,1-3H3/b11-6-/t8-,9-,13+,18-/m1/s1

InChIKey

VERYNZFRBNJXKD-SXWBHPAMSA-N

Compound name

(3R,7E,9R,10R,11S)-9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone

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]+	349.12818	211.4
[M+Na]+	371.11012	210.8
[M-H]-	347.11362	210.2
[M+NH4]+	366.15472	210.4
[M+K]+	387.08406	209.3
[M+H-H2O]+	331.11816	201.7
[M+HCOO]-	393.11910	210.7
[M+CH3COO]-	407.13475	211.0
[M+Na-2H]-	369.09557	211.1
[M]+	348.12035	210.4
[M]-	348.12145	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.12818

211.4

[M+Na]+

371.11012

210.8

[M-H]-

347.11362

210.2

[M+NH4]+

366.15472

210.4

[M+K]+

387.08406

209.3

[M+H-H2O]+

331.11816

201.7

[M+HCOO]-

393.11910

210.7

[M+CH3COO]-

407.13475

211.0

[M+Na-2H]-

369.09557

211.1

[M]+

348.12035

210.4

[M]-

348.12145

210.4

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

Glauconic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe