PubChemLite - Psammaplin a (C22H24Br2N4O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C/C(=N\O)/C(=O)NCCSSCCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)O)Br)Br)O

InChI

InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+

InChIKey

LMAFSGDNHVBIHU-XUIWWLCJSA-N

Compound name

(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

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]+	662.95768	185.2
[M+Na]+	684.93962	186.9
[M-H]-	660.94312	188.5
[M+NH4]+	679.98422	189.4
[M+K]+	700.91356	167.6
[M+H-H2O]+	644.94766	186.4
[M+HCOO]-	706.94860	188.9
[M+CH3COO]-	720.96425	254.9
[M+Na-2H]-	682.92507	186.8
[M]+	661.94985	218.3
[M]-	661.95095	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.95768

185.2

[M+Na]+

684.93962

186.9

[M-H]-

660.94312

188.5

[M+NH4]+

679.98422

189.4

[M+K]+

700.91356

167.6

[M+H-H2O]+

644.94766

186.4

[M+HCOO]-

706.94860

188.9

[M+CH3COO]-

720.96425

254.9

[M+Na-2H]-

682.92507

186.8

[M]+

661.94985

218.3

[M]-

661.95095

218.3

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

Psammaplin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe