PubChemLite - 2,3-naphthalenediacetic acid, 1,2,3,4-tetrahydro-6-methoxy-1-[3-methoxy-4-(phenylmethoxy)phenyl]-7-(phenylmethoxy)-, dimethyl ester (C38H40O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(C(C(CC2=C1)CC(=O)OC)CC(=O)OC)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OC)OCC5=CC=CC=C5

InChI

InChI=1S/C38H40O8/c1-41-33-18-27(15-16-32(33)45-23-25-11-7-5-8-12-25)38-30-21-35(46-24-26-13-9-6-10-14-26)34(42-2)19-28(30)17-29(20-36(39)43-3)31(38)22-37(40)44-4/h5-16,18-19,21,29,31,38H,17,20,22-24H2,1-4H3

InChIKey

BOZQXQQFIZYBJS-UHFFFAOYSA-N

Compound name

methyl 2-[7-methoxy-3-(2-methoxy-2-oxoethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

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]+	625.27962	256.1
[M+Na]+	647.26156	257.1
[M-H]-	623.26506	267.2
[M+NH4]+	642.30616	256.6
[M+K]+	663.23550	254.9
[M+H-H2O]+	607.26960	240.9
[M+HCOO]-	669.27054	269.7
[M+CH3COO]-	683.28619	266.5
[M+Na-2H]-	645.24701	250.5
[M]+	624.27179	263.3
[M]-	624.27289	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.27962

256.1

[M+Na]+

647.26156

257.1

[M-H]-

623.26506

267.2

[M+NH4]+

642.30616

256.6

[M+K]+

663.23550

254.9

[M+H-H2O]+

607.26960

240.9

[M+HCOO]-

669.27054

269.7

[M+CH3COO]-

683.28619

266.5

[M+Na-2H]-

645.24701

250.5

[M]+

624.27179

263.3

[M]-

624.27289

263.3

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

2,3-naphthalenediacetic acid, 1,2,3,4-tetrahydro-6-methoxy-1-[3-methoxy-4-(phenylmethoxy)phenyl]-7-(phenylmethoxy)-, dimethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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