PubChemLite - Chebi:175641 (C19H22O7)

Structural Information

Molecular Formula

SMILES

CC12C3C(C45CC(=C)C(C4)(CCC5C3(C(C6C1O6)O)OC2=O)O)C(=O)O

InChI

InChI=1S/C19H22O7/c1-7-5-17-6-18(7,24)4-3-8(17)19-11(9(17)14(21)22)16(2,15(23)26-19)13-10(25-13)12(19)20/h8-13,20,24H,1,3-6H2,2H3,(H,21,22)

InChIKey

GHWOQFZWXKNOMS-UHFFFAOYSA-N

Compound name

5,15-dihydroxy-11-methyl-6-methylidene-17-oxo-13,16-dioxahexacyclo[9.4.2.15,8.01,10.02,8.012,14]octadecane-9-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]+	363.14385	172.9
[M+Na]+	385.12579	183.0
[M-H]-	361.12929	177.5
[M+NH4]+	380.17039	193.0
[M+K]+	401.09973	179.2
[M+H-H2O]+	345.13383	174.2
[M+HCOO]-	407.13477	174.7
[M+CH3COO]-	421.15042	182.5
[M+Na-2H]-	383.11124	175.6
[M]+	362.13602	177.7
[M]-	362.13712	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

172.9

[M+Na]+

385.12579

183.0

[M-H]-

361.12929

177.5

[M+NH4]+

380.17039

193.0

[M+K]+

401.09973

179.2

[M+H-H2O]+

345.13383

174.2

[M+HCOO]-

407.13477

174.7

[M+CH3COO]-

421.15042

182.5

[M+Na-2H]-

383.11124

175.6

[M]+

362.13602

177.7

[M]-

362.13712

177.7

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

Chebi:175641

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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