PubChemLite - 758679-97-9 (C28H39N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C28H39N3O3/c1-17-12-22-23(13-18(17)2)31(26(30-22)29-10-9-11-32)16-24(33)19-14-20(27(3,4)5)25(34)21(15-19)28(6,7)8/h12-15,32,34H,9-11,16H2,1-8H3,(H,29,30)

InChIKey

CYCGGKILBWERDJ-UHFFFAOYSA-N

Compound name

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone

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]+	466.30641	223.1
[M+Na]+	488.28835	230.2
[M-H]-	464.29185	226.5
[M+NH4]+	483.33295	231.2
[M+K]+	504.26229	224.4
[M+H-H2O]+	448.29639	215.0
[M+HCOO]-	510.29733	236.1
[M+CH3COO]-	524.31298	240.9
[M+Na-2H]-	486.27380	221.3
[M]+	465.29858	229.0
[M]-	465.29968	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.30641

223.1

[M+Na]+

488.28835

230.2

[M-H]-

464.29185

226.5

[M+NH4]+

483.33295

231.2

[M+K]+

504.26229

224.4

[M+H-H2O]+

448.29639

215.0

[M+HCOO]-

510.29733

236.1

[M+CH3COO]-

524.31298

240.9

[M+Na-2H]-

486.27380

221.3

[M]+

465.29858

229.0

[M]-

465.29968

229.0

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

758679-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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