PubChemLite - 111038-44-9 (C37H40N2O4)

Structural Information

Molecular Formula

SMILES

CC1(C(=C(C2=C(O1)C=C(C=C2)OC)C3=CC=C(C=C3)OCC(CN4CCN(CC4)C5=CC=CC=C5)O)C6=CC=CC=C6)C

InChI

InChI=1S/C37H40N2O4/c1-37(2)36(28-10-6-4-7-11-28)35(33-19-18-32(41-3)24-34(33)43-37)27-14-16-31(17-15-27)42-26-30(40)25-38-20-22-39(23-21-38)29-12-8-5-9-13-29/h4-19,24,30,40H,20-23,25-26H2,1-3H3

InChIKey

YCKODJGOTHLQFP-UHFFFAOYSA-N

Compound name

1-[4-(7-methoxy-2,2-dimethyl-3-phenylchromen-4-yl)phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol

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]+	577.30608	248.3
[M+Na]+	599.28802	250.1
[M-H]-	575.29152	258.7
[M+NH4]+	594.33262	247.6
[M+K]+	615.26196	244.5
[M+H-H2O]+	559.29606	230.9
[M+HCOO]-	621.29700	255.7
[M+CH3COO]-	635.31265	251.1
[M+Na-2H]-	597.27347	245.2
[M]+	576.29825	245.9
[M]-	576.29935	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.30608

248.3

[M+Na]+

599.28802

250.1

[M-H]-

575.29152

258.7

[M+NH4]+

594.33262

247.6

[M+K]+

615.26196

244.5

[M+H-H2O]+

559.29606

230.9

[M+HCOO]-

621.29700

255.7

[M+CH3COO]-

635.31265

251.1

[M+Na-2H]-

597.27347

245.2

[M]+

576.29825

245.9

[M]-

576.29935

245.9

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

111038-44-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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