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]+ 437.17658 194.4
[M+Na]+ 459.15852 195.6
[M-H]- 435.16202 192.5
[M+NH4]+ 454.20312 199.3
[M+K]+ 475.13246 197.0
[M+H-H2O]+ 419.16656 188.0
[M+HCOO]- 481.16750 201.9
[M+CH3COO]- 495.18315 226.0
[M+Na-2H]- 457.14397 190.8
[M]+ 436.16875 191.8
[M]- 436.16985 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.