CID 76764108

Schembl26860470

Structural Information

Molecular Formula
C10H16N2O5
SMILES
COC1=C(C[C@](CC1=NCC(=O)O)(CO)O)N
InChI
InChI=1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15)/t10-/m0/s1
InChIKey
KYCBIRYKYQCBFO-JTQLQIEISA-N
Compound name
2-[[(5S)-3-amino-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-ylidene]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

244.10593 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11321 151.0
[M+Na]+ 267.09515 157.0
[M-H]- 243.09865 151.5
[M+NH4]+ 262.13975 168.3
[M+K]+ 283.06909 155.7
[M+H-H2O]+ 227.10319 146.0
[M+HCOO]- 289.10413 171.0
[M+CH3COO]- 303.11978 192.2
[M+Na-2H]- 265.08060 153.7
[M]+ 244.10538 148.8
[M]- 244.10648 148.8
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