CID 3068334

83355-72-0

Structural Information

Molecular Formula
C19H19NO8
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])O)O)O
InChI
InChI=1S/C19H19NO8/c1-10-15(21)17(23)18(24)19(27-10)28-14-8-4-12(5-9-14)16(22)11-2-6-13(7-3-11)20(25)26/h2-10,15,17-19,21,23-24H,1H3/t10-,15-,17+,18+,19-/m0/s1
InChIKey
UULSPKJPSGCIMK-IBTIDGEISA-N
Compound name
(4-nitrophenyl)-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.11105 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11833 186.7
[M+Na]+ 412.10027 190.2
[M-H]- 388.10377 193.1
[M+NH4]+ 407.14487 193.1
[M+K]+ 428.07421 184.5
[M+H-H2O]+ 372.10831 182.1
[M+HCOO]- 434.10925 201.9
[M+CH3COO]- 448.12490 209.0
[M+Na-2H]- 410.08572 188.3
[M]+ 389.11050 184.1
[M]- 389.11160 184.1
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.