CID 155802043

Hexose-palythine-serine

Structural Information

Molecular Formula
C17H28N2O11
SMILES
COC1=C(C[C@@](CC1=NC(CO)C(=O)O)(COC2C(OC(C(C2O)O)O)CO)O)N
InChI
InChI=1S/C17H28N2O11/c1-28-13-7(18)2-17(27,3-8(13)19-9(4-20)15(24)25)6-29-14-10(5-21)30-16(26)12(23)11(14)22/h9-12,14,16,20-23,26-27H,2-6,18H2,1H3,(H,24,25)/t9?,10?,11?,12?,14?,16?,17-/m1/s1
InChIKey
DYMSFHYENWTHNH-QLYLPIRJSA-N
Compound name
2-[[(5R)-3-amino-5-hydroxy-2-methoxy-5-[[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxymethyl]cyclohex-2-en-1-ylidene]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.1693 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.176576 194.4
[M+Na]+ 459.158518 195.6
[M-H]- 435.162024 192.5
[M+NH4]+ 454.203123 199.3
[M+K]+ 475.132458 197.0
[M+H-H2O]+ 419.166560 188.0
[M+HCOO]- 481.167501 201.9
[M+CH3COO]- 495.183151 226.0
[M+Na-2H]- 457.143966 190.8
[M]+ 436.16875142 191.8
[M]- 436.16984858 191.8
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.