CID 135565324

Dopastin

Structural Information

Molecular Formula
C9H17N3O3
SMILES
C/C=C/C(=O)NC[C@H](C(C)C)/[N+](=N\O)/[O-]
InChI
InChI=1S/C9H17N3O3/c1-4-5-9(13)10-6-8(7(2)3)12(15)11-14/h4-5,7-8,14H,6H2,1-3H3,(H,10,13)/b5-4+,12-11+/t8-/m1/s1
InChIKey
XMPRFBUTGLVJQS-HTQCVBHVSA-N
Compound name
(E)-[(2S)-1-[[(E)-but-2-enoyl]amino]-3-methylbutan-2-yl]-hydroxyimino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

231
Patents

215.127 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.134276 149.6
[M+Na]+ 238.116218 153.1
[M-H]- 214.119724 149.5
[M+NH4]+ 233.160823 166.7
[M+K]+ 254.090158 148.9
[M+H-H2O]+ 198.124260 148.2
[M+HCOO]- 260.125201 173.4
[M+CH3COO]- 274.140851 187.1
[M+Na-2H]- 236.101666 152.8
[M]+ 215.12645142 147.0
[M]- 215.12754858 147.0
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