PubChemLite - 918903-20-5 (C39H39N3O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1OCCN(CC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O)CC(COC5=CC=CC6=C5C7=CC=CC=C7N6)O

InChI

InChI=1S/C39H39N3O6/c1-45-34-16-6-7-17-35(34)46-21-20-42(22-26(43)24-47-36-18-8-14-32-38(36)28-10-2-4-12-30(28)40-32)23-27(44)25-48-37-19-9-15-33-39(37)29-11-3-5-13-31(29)41-33/h2-19,26-27,40-41,43-44H,20-25H2,1H3

InChIKey

JRLQBMKMDMZBGW-UHFFFAOYSA-N

Compound name

1-(9H-carbazol-4-yloxy)-3-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]-[2-(2-methoxyphenoxy)ethyl]amino]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]+	646.29118	243.0
[M+Na]+	668.27312	244.6
[M-H]-	644.27662	250.2
[M+NH4]+	663.31772	244.4
[M+K]+	684.24706	239.7
[M+H-H2O]+	628.28116	231.6
[M+HCOO]-	690.28210	255.0
[M+CH3COO]-	704.29775	246.4
[M+Na-2H]-	666.25857	243.5
[M]+	645.28335	250.7
[M]-	645.28445	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.29118

243.0

[M+Na]+

668.27312

244.6

[M-H]-

644.27662

250.2

[M+NH4]+

663.31772

244.4

[M+K]+

684.24706

239.7

[M+H-H2O]+

628.28116

231.6

[M+HCOO]-

690.28210

255.0

[M+CH3COO]-

704.29775

246.4

[M+Na-2H]-

666.25857

243.5

[M]+

645.28335

250.7

[M]-

645.28445

250.7

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

918903-20-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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