PubChemLite - 6322-95-8 (C37H40O8)

Structural Information

Molecular Formula

SMILES

CCCCCCC1=CC2=C(C=C1O)OC(=O)C(=C2O)C(C3=CC=CC=C3)C4=C(C5=C(C=C(C(=C5)CCCCCC)O)OC4=O)O

InChI

InChI=1S/C37H40O8/c1-3-5-7-10-16-23-18-25-29(20-27(23)38)44-36(42)32(34(25)40)31(22-14-12-9-13-15-22)33-35(41)26-19-24(17-11-8-6-4-2)28(39)21-30(26)45-37(33)43/h9,12-15,18-21,31,38-41H,3-8,10-11,16-17H2,1-2H3

InChIKey

JBLNKXDECGBIDN-UHFFFAOYSA-N

Compound name

6-hexyl-3-[(6-hexyl-4,7-dihydroxy-2-oxochromen-3-yl)-phenylmethyl]-4,7-dihydroxychromen-2-one

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]+	613.27962	258.8
[M+Na]+	635.26156	264.7
[M-H]-	611.26506	266.5
[M+NH4]+	630.30616	257.3
[M+K]+	651.23550	261.5
[M+H-H2O]+	595.26960	245.6
[M+HCOO]-	657.27054	268.5
[M+CH3COO]-	671.28619	262.9
[M+Na-2H]-	633.24701	255.1
[M]+	612.27179	268.1
[M]-	612.27289	268.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.27962

258.8

[M+Na]+

635.26156

264.7

[M-H]-

611.26506

266.5

[M+NH4]+

630.30616

257.3

[M+K]+

651.23550

261.5

[M+H-H2O]+

595.26960

245.6

[M+HCOO]-

657.27054

268.5

[M+CH3COO]-

671.28619

262.9

[M+Na-2H]-

633.24701

255.1

[M]+

612.27179

268.1

[M]-

612.27289

268.1

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

6322-95-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe