PubChemLite - 79024-60-5 (C24H29N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)/C=C/C2=CC=CC=C2OCC(CNC(C)CCC3=CC=C(C=C3)O)O

InChI

InChI=1S/C24H29N3O3S/c1-17(7-8-19-9-12-21(28)13-10-19)25-15-22(29)16-30-23-6-4-3-5-20(23)11-14-24-27-26-18(2)31-24/h3-6,9-14,17,22,25,28-29H,7-8,15-16H2,1-2H3/b14-11+

InChIKey

VUDFBNBBCRAKJX-SDNWHVSQSA-N

Compound name

4-[3-[[2-hydroxy-3-[2-[(E)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethenyl]phenoxy]propyl]amino]butyl]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]+	440.20024	205.8
[M+Na]+	462.18218	209.6
[M-H]-	438.18568	209.9
[M+NH4]+	457.22678	212.8
[M+K]+	478.15612	202.7
[M+H-H2O]+	422.19022	196.0
[M+HCOO]-	484.19116	218.2
[M+CH3COO]-	498.20681	226.3
[M+Na-2H]-	460.16763	202.1
[M]+	439.19241	208.9
[M]-	439.19351	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20024

205.8

[M+Na]+

462.18218

209.6

[M-H]-

438.18568

209.9

[M+NH4]+

457.22678

212.8

[M+K]+

478.15612

202.7

[M+H-H2O]+

422.19022

196.0

[M+HCOO]-

484.19116

218.2

[M+CH3COO]-

498.20681

226.3

[M+Na-2H]-

460.16763

202.1

[M]+

439.19241

208.9

[M]-

439.19351

208.9

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

79024-60-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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