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]+ 479.18715 201.5
[M+Na]+ 501.16909 200.3
[M-H]- 477.17259 199.3
[M+NH4]+ 496.21369 204.2
[M+K]+ 517.14303 203.5
[M+H-H2O]+ 461.17713 195.0
[M+HCOO]- 523.17807 207.4
[M+CH3COO]- 537.19372 234.7
[M+Na-2H]- 499.15454 232.2
[M]+ 478.17932 199.6
[M]- 478.18042 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.