CID 71300873

4-nitrophenyl maltopentaoside

Structural Information

Molecular Formula
C36H55NO28
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[C@@H]4[C@@H]([C@H](C([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C36H55NO28/c38-5-12-17(43)18(44)23(49)33(57-12)62-29-14(7-40)59-35(25(51)20(29)46)64-31-16(9-42)61-36(27(53)22(31)48)65-30-15(8-41)60-34(26(52)21(30)47)63-28-13(6-39)58-32(24(50)19(28)45)56-11-3-1-10(2-4-11)37(54)55/h1-4,12-36,38-53H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32+,33-,34-,35-,36-/m1/s1
InChIKey
YXGBAQKCCMQLGH-VQSBMGSQSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

55
Patents

949.2911 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.29838 282.2
[M+Na]+ 972.28032 282.2
[M-H]- 948.28382 281.0
[M+NH4]+ 967.32492 284.1
[M+K]+ 988.25426 284.3
[M+H-H2O]+ 932.28836 284.8
[M+HCOO]- 994.28930 284.9
[M+CH3COO]- 1008.3050 287.6
[M+Na-2H]- 970.26577 320.5
[M]+ 949.29055 293.4
[M]- 949.29165 293.4
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.