CID 5067795

129411-63-8

Structural Information

Molecular Formula
C36H55NO28
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)OC6C(C(C(C(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
InChIKey
YXGBAQKCCMQLGH-UHFFFAOYSA-N
Compound name
2-[6-[6-[6-[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

6
References

80
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 281.0
[M+Na]+ 972.28032 280.8
[M+NH4]+ 967.32492 281.9
[M+K]+ 988.25426 287.5
[M-H]- 948.28382 276.1
[M+Na-2H]- 970.26577 307.7
[M]+ 949.29055 280.6
[M]- 949.29165 280.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe