CID 155802252

2-[[(5r)-5-hydroxy-3-(2-hydroxyethylamino)-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino]acetic acid

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

0
Patents

288.13214 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13942 161.5
[M+Na]+ 311.12136 166.0
[M-H]- 287.12486 160.7
[M+NH4]+ 306.16596 176.4
[M+K]+ 327.09530 164.4
[M+H-H2O]+ 271.12940 156.1
[M+HCOO]- 333.13034 180.2
[M+CH3COO]- 347.14599 198.9
[M+Na-2H]- 309.10681 164.1
[M]+ 288.13159 160.7
[M]- 288.13269 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

No patent data available for this compound.