CID 71314563

940279-83-4

Structural Information

Molecular Formula
C15H18ClNO9
SMILES
C1=CC=C(C(=C1)[C@H](COC(=O)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C15H18ClNO9/c16-7-4-2-1-3-6(7)8(5-24-15(17)23)25-14-11(20)9(18)10(19)12(26-14)13(21)22/h1-4,8-12,14,18-20H,5H2,(H2,17,23)(H,21,22)/t8-,9-,10-,11+,12-,14+/m0/s1
InChIKey
RKWAMNXFHLRQGF-WHUHBCJBSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(1R)-2-carbamoyloxy-1-(2-chlorophenyl)ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.06702 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07430 180.3
[M+Na]+ 414.05624 184.6
[M-H]- 390.05974 182.0
[M+NH4]+ 409.10084 187.7
[M+K]+ 430.03018 183.9
[M+H-H2O]+ 374.06428 174.4
[M+HCOO]- 436.06522 188.3
[M+CH3COO]- 450.08087 213.2
[M+Na-2H]- 412.04169 177.3
[M]+ 391.06647 181.5
[M]- 391.06757 181.5
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.