PubChemLite - Ly210073 (C30H28O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C3=C(C=C2)C(=O)C4=C(O3)C=CC(=C4)C(=O)O)CCC(=O)O

InChI

InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)/b6-4+

InChIKey

MTTBGOLFCYOWSV-GQCTYLIASA-N

Compound name

5-(2-carboxyethyl)-6-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]-9-oxoxanthene-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]+	517.18568	225.0
[M+Na]+	539.16762	231.0
[M-H]-	515.17112	231.1
[M+NH4]+	534.21222	229.6
[M+K]+	555.14156	227.6
[M+H-H2O]+	499.17566	213.8
[M+HCOO]-	561.17660	239.9
[M+CH3COO]-	575.19225	243.4
[M+Na-2H]-	537.15307	225.3
[M]+	516.17785	234.2
[M]-	516.17895	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18568

225.0

[M+Na]+

539.16762

231.0

[M-H]-

515.17112

231.1

[M+NH4]+

534.21222

229.6

[M+K]+

555.14156

227.6

[M+H-H2O]+

499.17566

213.8

[M+HCOO]-

561.17660

239.9

[M+CH3COO]-

575.19225

243.4

[M+Na-2H]-

537.15307

225.3

[M]+

516.17785

234.2

[M]-

516.17895

234.2

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

Ly210073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe