CID 11683005

Darinaparsin

Structural Information

Molecular Formula
C12H22AsN3O6S
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

compound 2d structure
6
Annotation Hits

37
References

687
Patents

411.04453 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe