CID 11510969

4-nitrophenyl-beta-d-maltopyranoside

Structural Information

Molecular Formula
C18H25NO13
SMILES
C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18-/m1/s1
InChIKey
IAYJZWFYUSNIPN-YMJSIHPXSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

463.1326 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13988 199.1
[M+Na]+ 486.12182 199.1
[M-H]- 462.12532 200.6
[M+NH4]+ 481.16642 198.5
[M+K]+ 502.09576 196.4
[M+H-H2O]+ 446.12986 194.4
[M+HCOO]- 508.13080 204.6
[M+CH3COO]- 522.14645 217.4
[M+Na-2H]- 484.10727 199.4
[M]+ 463.13205 195.8
[M]- 463.13315 195.8
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

patents stripe