PubChemLite - Darinaparsin (C12H22AsN3O6S)

Structural Information

Molecular Formula

SMILES

C[As](C)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C12H22AsN3O6S/c1-13(2)23-6-8(11(20)15-5-10(18)19)16-9(17)4-3-7(14)12(21)22/h7-8H,3-6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

InChIKey

JGDXFQORBMPJGR-YUMQZZPRSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-dimethylarsanylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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]+	412.05181	192.6
[M+Na]+	434.03375	191.0
[M-H]-	410.03725	187.3
[M+NH4]+	429.07835	208.6
[M+K]+	450.00769	190.3
[M+H-H2O]+	394.04179	184.2
[M+HCOO]-	456.04273	202.0
[M+CH3COO]-	470.05838	218.3
[M+Na-2H]-	432.01920	184.1
[M]+	411.04398	192.1
[M]-	411.04508	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.05181

192.6

[M+Na]+

434.03375

191.0

[M-H]-

410.03725

187.3

[M+NH4]+

429.07835

208.6

[M+K]+

450.00769

190.3

[M+H-H2O]+

394.04179

184.2

[M+HCOO]-

456.04273

202.0

[M+CH3COO]-

470.05838

218.3

[M+Na-2H]-

432.01920

184.1

[M]+

411.04398

192.1

[M]-

411.04508

192.1

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

Darinaparsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe