CID 169502274

(2s,3s,4s,5r)-6-[(2-carboxy-2-phenylbutanoyl)carbamoylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C18H22N2O10
SMILES
CCC(C1=CC=CC=C1)(C(=O)NC(=O)NC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O
InChI
InChI=1S/C18H22N2O10/c1-2-18(16(27)28,8-6-4-3-5-7-8)15(26)20-17(29)19-13-11(23)9(21)10(22)12(30-13)14(24)25/h3-7,9-13,21-23H,2H2,1H3,(H,24,25)(H,27,28)(H2,19,20,26,29)/t9-,10-,11+,12-,13?,18?/m0/s1
InChIKey
ZKGAFDIXCMJPIX-BJUOLHJISA-N
Compound name
(2S,3S,4S,5R)-6-[(2-carboxy-2-phenylbutanoyl)carbamoylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

426.12744 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.13472 191.0
[M+Na]+ 449.11666 191.2
[M-H]- 425.12016 190.9
[M+NH4]+ 444.16126 194.5
[M+K]+ 465.09060 192.5
[M+H-H2O]+ 409.12470 183.6
[M+HCOO]- 471.12564 200.3
[M+CH3COO]- 485.14129 223.2
[M+Na-2H]- 447.10211 189.2
[M]+ 426.12689 187.5
[M]- 426.12799 187.5
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.