PubChemLite - Sb-209670 (C29H28O9)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)OCC(=O)O)C(=O)O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1

InChIKey

UUAVCCWBNUITBB-UPRLRBBYSA-N

Compound name

(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-[2-(carboxymethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-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]+	521.18062	221.0
[M+Na]+	543.16256	225.5
[M-H]-	519.16606	231.6
[M+NH4]+	538.20716	227.7
[M+K]+	559.13650	225.4
[M+H-H2O]+	503.17060	214.2
[M+HCOO]-	565.17154	234.0
[M+CH3COO]-	579.18719	243.2
[M+Na-2H]-	541.14801	216.7
[M]+	520.17279	229.3
[M]-	520.17389	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.18062

221.0

[M+Na]+

543.16256

225.5

[M-H]-

519.16606

231.6

[M+NH4]+

538.20716

227.7

[M+K]+

559.13650

225.4

[M+H-H2O]+

503.17060

214.2

[M+HCOO]-

565.17154

234.0

[M+CH3COO]-

579.18719

243.2

[M+Na-2H]-

541.14801

216.7

[M]+

520.17279

229.3

[M]-

520.17389

229.3

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

Sb-209670

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe