PubChemLite - 149222-15-1 (C26H40N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)O)CC2=C(C(=CC(=C2)C(CNC(C)(C)C)O)CO)O)O

InChI

InChI=1S/C26H40N2O5/c1-25(2,3)27-13-22(31)16-7-8-21(30)17(9-16)10-19-11-18(12-20(15-29)24(19)33)23(32)14-28-26(4,5)6/h7-9,11-12,22-23,27-33H,10,13-15H2,1-6H3

InChIKey

YGTPUUFMIIQKAR-UHFFFAOYSA-N

Compound name

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl]-6-(hydroxymethyl)phenol

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]+	461.30101	215.3
[M+Na]+	483.28295	216.4
[M-H]-	459.28645	214.8
[M+NH4]+	478.32755	220.2
[M+K]+	499.25689	212.9
[M+H-H2O]+	443.29099	207.8
[M+HCOO]-	505.29193	225.6
[M+CH3COO]-	519.30758	235.3
[M+Na-2H]-	481.26840	212.6
[M]+	460.29318	214.6
[M]-	460.29428	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30101

215.3

[M+Na]+

483.28295

216.4

[M-H]-

459.28645

214.8

[M+NH4]+

478.32755

220.2

[M+K]+

499.25689

212.9

[M+H-H2O]+

443.29099

207.8

[M+HCOO]-

505.29193

225.6

[M+CH3COO]-

519.30758

235.3

[M+Na-2H]-

481.26840

212.6

[M]+

460.29318

214.6

[M]-

460.29428

214.6

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

149222-15-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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