PubChemLite - Maculalactone m (C34H28O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2=C([C@@](OC2=O)(CC3=CC=CC=C3)[C@H](CC(=O)O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C34H28O5/c35-30(36)22-29(26-17-9-3-10-18-26)34(23-25-15-7-2-8-16-25)31(32(37)27-19-11-4-12-20-27)28(33(38)39-34)21-24-13-5-1-6-14-24/h1-20,29H,21-23H2,(H,35,36)/t29-,34-/m1/s1

InChIKey

COUKTGIAAFYSMG-ANHUGMMASA-N

Compound name

(3R)-3-[(2R)-3-benzoyl-2,4-dibenzyl-5-oxofuran-2-yl]-3-phenylpropanoic 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]+	517.20094	229.1
[M+Na]+	539.18288	231.6
[M-H]-	515.18638	242.9
[M+NH4]+	534.22748	234.3
[M+K]+	555.15682	227.1
[M+H-H2O]+	499.19092	217.3
[M+HCOO]-	561.19186	245.1
[M+CH3COO]-	575.20751	235.4
[M+Na-2H]-	537.16833	225.2
[M]+	516.19311	229.0
[M]-	516.19421	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.20094

229.1

[M+Na]+

539.18288

231.6

[M-H]-

515.18638

242.9

[M+NH4]+

534.22748

234.3

[M+K]+

555.15682

227.1

[M+H-H2O]+

499.19092

217.3

[M+HCOO]-

561.19186

245.1

[M+CH3COO]-

575.20751

235.4

[M+Na-2H]-

537.16833

225.2

[M]+

516.19311

229.0

[M]-

516.19421

229.0

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

Maculalactone m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe