PubChemLite - 2,2'-dithiobis(n-(2-aminopentylhydroxy)benzamide)) (C22H30N4O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NCCNCCO)SSC2=CC=CC=C2C(=O)NCCNCCO

InChI

InChI=1S/C22H30N4O4S2/c27-15-13-23-9-11-25-21(29)17-5-1-3-7-19(17)31-32-20-8-4-2-6-18(20)22(30)26-12-10-24-14-16-28/h1-8,23-24,27-28H,9-16H2,(H,25,29)(H,26,30)

InChIKey

HOVVUGJDQVWCJV-UHFFFAOYSA-N

Compound name

N-[2-(2-hydroxyethylamino)ethyl]-2-[[2-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]disulfanyl]benzamide

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]+	479.17812	203.2
[M+Na]+	501.16006	202.3
[M-H]-	477.16356	204.0
[M+NH4]+	496.20466	208.0
[M+K]+	517.13400	194.6
[M+H-H2O]+	461.16810	193.0
[M+HCOO]-	523.16904	213.7
[M+CH3COO]-	537.18469	238.7
[M+Na-2H]-	499.14551	203.7
[M]+	478.17029	204.5
[M]-	478.17139	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.17812

203.2

[M+Na]+

501.16006

202.3

[M-H]-

477.16356

204.0

[M+NH4]+

496.20466

208.0

[M+K]+

517.13400

194.6

[M+H-H2O]+

461.16810

193.0

[M+HCOO]-

523.16904

213.7

[M+CH3COO]-

537.18469

238.7

[M+Na-2H]-

499.14551

203.7

[M]+

478.17029

204.5

[M]-

478.17139

204.5

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

2,2'-dithiobis(n-(2-aminopentylhydroxy)benzamide))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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