CID 155802205

(2s,3r)-2-[[(5r)-3-(carboxymethylimino)-5-hydroxy-2-methoxy-5-[[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]cyclohexen-1-yl]amino]-3-hydroxybutanoic acid

Structural Information

Molecular Formula
C19H30N2O12
SMILES
C[C@H]([C@@H](C(=O)O)NC1=C(C(=NCC(=O)O)C[C@](C1)(CO[C@@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)OC)O
InChI
InChI=1S/C19H30N2O12/c1-8(22)13(17(28)29)21-10-4-19(30,3-9(16(10)31-2)20-5-12(24)25)7-33-18-15(27)14(26)11(23)6-32-18/h8,11,13-15,18,21-23,26-27,30H,3-7H2,1-2H3,(H,24,25)(H,28,29)/t8-,11+,13+,14+,15-,18-,19+/m1/s1
InChIKey
GDYYIPCTNUWRHK-BMQLVWRBSA-N
Compound name
(2S,3R)-2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-2-methoxy-5-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]cyclohexen-1-yl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.17987 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.187146 201.5
[M+Na]+ 501.169088 200.3
[M-H]- 477.172594 199.3
[M+NH4]+ 496.213693 204.2
[M+K]+ 517.143028 203.5
[M+H-H2O]+ 461.177130 195.0
[M+HCOO]- 523.178071 207.4
[M+CH3COO]- 537.193721 234.7
[M+Na-2H]- 499.154536 232.2
[M]+ 478.17932142 199.6
[M]- 478.18041858 199.6
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.