CID 11987678

Mox

Structural Information

Molecular Formula
C18H18N2O10
SMILES
CO[C@]([C@@H]1N=C(C(=C)CO1)C(=O)O)(C(=O)O)NC(=O)[C@H](C2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C18H18N2O10/c1-8-7-30-16(19-12(8)15(25)26)18(29-2,17(27)28)20-13(22)11(14(23)24)9-3-5-10(21)6-4-9/h3-6,11,16,21H,1,7H2,2H3,(H,20,22)(H,23,24)(H,25,26)(H,27,28)/t11-,16+,18+/m0/s1
InChIKey
ZTOQXKUYWZBJLG-LIXBPZJASA-N
Compound name
(2R)-2-[(R)-carboxy-[[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-methoxymethyl]-5-methylidene-2H-1,3-oxazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.09613 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10341 187.4
[M+Na]+ 445.08535 188.8
[M-H]- 421.08885 187.7
[M+NH4]+ 440.12995 190.2
[M+K]+ 461.05929 190.2
[M+H-H2O]+ 405.09339 179.4
[M+HCOO]- 467.09433 196.6
[M+CH3COO]- 481.10998 221.5
[M+Na-2H]- 443.07080 186.2
[M]+ 422.09558 186.7
[M]- 422.09668 186.7
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.