CID 155802052

Hexose-bound palythine-treonine

Structural Information

Molecular Formula
C18H30N2O11
SMILES
CC(C(C(=O)O)N=C1C[C@](CC(=C1OC)N)(COC2C(C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C18H30N2O11/c1-7(22)11(16(26)27)20-9-4-18(28,3-8(19)15(9)29-2)6-30-17-14(25)13(24)12(23)10(5-21)31-17/h7,10-14,17,21-25,28H,3-6,19H2,1-2H3,(H,26,27)/t7?,10?,11?,12?,13?,14?,17?,18-/m1/s1
InChIKey
ARIBDTYONNMVRC-SQSQOOCZSA-N
Compound name
2-[[(5R)-3-amino-5-hydroxy-2-methoxy-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-ylidene]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.18497 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.19225 198.9
[M+Na]+ 473.17419 199.3
[M-H]- 449.17769 196.8
[M+NH4]+ 468.21879 203.1
[M+K]+ 489.14813 201.5
[M+H-H2O]+ 433.18223 192.6
[M+HCOO]- 495.18317 205.0
[M+CH3COO]- 509.19882 230.0
[M+Na-2H]- 471.15964 193.6
[M]+ 450.18442 196.0
[M]- 450.18552 196.0
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.