PubChemLite - Chembl3542209 (C24H30O7)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CC(=O)C5=CC(=O)C=C[C@]35C)O

InChI

InChI=1S/C24H30O7/c1-21(2)30-19-9-14-13-8-16(27)15-7-12(26)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-25/h5-7,13-14,17,19-20,25,28H,8-11H2,1-4H3/t13-,14-,17-,19+,20+,22-,23-,24+/m0/s1

InChIKey

RVKOITIXYYQQNG-JDBBSPJRSA-N

Compound name

(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,19-dione

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]+	431.20644	195.9
[M+Na]+	453.18838	204.5
[M-H]-	429.19188	200.7
[M+NH4]+	448.23298	217.1
[M+K]+	469.16232	201.3
[M+H-H2O]+	413.19642	192.9
[M+HCOO]-	475.19736	200.5
[M+CH3COO]-	489.21301	204.7
[M+Na-2H]-	451.17383	197.4
[M]+	430.19861	197.5
[M]-	430.19971	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20644

195.9

[M+Na]+

453.18838

204.5

[M-H]-

429.19188

200.7

[M+NH4]+

448.23298

217.1

[M+K]+

469.16232

201.3

[M+H-H2O]+

413.19642

192.9

[M+HCOO]-

475.19736

200.5

[M+CH3COO]-

489.21301

204.7

[M+Na-2H]-

451.17383

197.4

[M]+

430.19861

197.5

[M]-

430.19971

197.5

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

Chembl3542209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe