Olivin (C20H22O9)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)[C@H]([C@@H]1CC2=CC3=CC(=CC(=C3C(=C2C(=O)[C@H]1O)O)O)O)OC)O)O

InChI

InChI=1S/C20H22O9/c1-7(21)15(24)19(28)20(29-2)11-5-9-3-8-4-10(22)6-12(23)13(8)17(26)14(9)18(27)16(11)25/h3-4,6-7,11,15-16,20-26H,5H2,1-2H3/t7-,11-,15+,16+,20+/m1/s1

InChIKey

PIHTXGRVQBTVRE-KFYAXVMHSA-N

Compound name

(2S,3R)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-2,6,8,9-tetrahydroxy-3,4-dihydro-2H-anthracen-1-one

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]+	407.133646	187.2
[M+Na]+	429.115588	191.4
[M-H]-	405.119094	184.4
[M+NH4]+	424.160193	195.6
[M+K]+	445.089528	190.2
[M+H-H2O]+	389.123630	181.6
[M+HCOO]-	451.124571	193.0
[M+CH3COO]-	465.140221	219.3
[M+Na-2H]-	427.101036	183.4
[M]+	406.12582142	187.0
[M]-	406.12691858	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.133646

187.2

[M+Na]+

429.115588

191.4

[M-H]-

405.119094

184.4

[M+NH4]+

424.160193

195.6

[M+K]+

445.089528

190.2

[M+H-H2O]+

389.123630

181.6

[M+HCOO]-

451.124571

193.0

[M+CH3COO]-

465.140221

219.3

[M+Na-2H]-

427.101036

183.4

[M]+

406.12582142

187.0

[M]-

406.12691858

187.0

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

Olivin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe