CID 90657738

Beta-rfsa-p

Structural Information

Molecular Formula
C15H20NO11P
SMILES
C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C15H20NO11P/c17-11(18)5-9(15(21)22)16-8-3-1-7(2-4-8)14-13(20)12(19)10(27-14)6-26-28(23,24)25/h1-4,9-10,12-14,16,19-20H,5-6H2,(H,17,18)(H,21,22)(H2,23,24,25)/t9-,10+,12+,13+,14-/m0/s1
InChIKey
IIRISSIMTRYIBP-HNTFPEDGSA-N
Compound name
(2S)-2-[4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]anilino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

421.0774 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08468 187.0
[M+Na]+ 444.06662 187.6
[M-H]- 420.07012 184.9
[M+NH4]+ 439.11122 192.3
[M+K]+ 460.04056 189.3
[M+H-H2O]+ 404.07466 178.3
[M+HCOO]- 466.07560 202.4
[M+CH3COO]- 480.09125 216.3
[M+Na-2H]- 442.05207 183.2
[M]+ 421.07685 186.7
[M]- 421.07795 186.7
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.