CID 155802252

Schembl29698419

Structural Information

Molecular Formula
C12H20N2O6
SMILES
COC1=C(C[C@@](CC1=NCC(=O)O)(CO)O)NCCO
InChI
InChI=1S/C12H20N2O6/c1-20-11-8(13-2-3-15)4-12(19,7-16)5-9(11)14-6-10(17)18/h13,15-16,19H,2-7H2,1H3,(H,17,18)/t12-/m1/s1
InChIKey
VTGIALAGBZABRU-GFCCVEGCSA-N
Compound name
2-[[(5R)-5-hydroxy-3-(2-hydroxyethylamino)-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

288.13214 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.139416 161.5
[M+Na]+ 311.121358 166.0
[M-H]- 287.124864 160.7
[M+NH4]+ 306.165963 176.4
[M+K]+ 327.095298 164.4
[M+H-H2O]+ 271.129400 156.1
[M+HCOO]- 333.130341 180.2
[M+CH3COO]- 347.145991 198.9
[M+Na-2H]- 309.106806 164.1
[M]+ 288.13159142 160.7
[M]- 288.13268858 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe