CID 464185

4-(2,4-dinitrophenylamino)phenyl-tetra-o-hexadecanoyl-.alpha.-d-glucopyranoside

Structural Information

Molecular Formula
C82H139N3O14
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2=CC=C(C=C2)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C82H139N3O14/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-75(86)94-68-74-79(97-76(87)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80(98-77(88)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)81(99-78(89)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)82(96-74)95-71-64-61-69(62-65-71)83-72-66-63-70(84(90)91)67-73(72)85(92)93/h61-67,74,79-83H,5-60,68H2,1-4H3
InChIKey
ROPRODJQBMNKOR-UHFFFAOYSA-N
Compound name
[6-[4-(2,4-dinitroanilino)phenoxy]-3,4,5-tri(hexadecanoyloxy)oxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1390.0258 Da
Monoisotopic Mass

32.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1391.0331 374.6
[M+Na]+ 1413.0150 375.6
[M-H]- 1389.0185 371.2
[M+NH4]+ 1408.0596 391.5
[M+K]+ 1428.9890 390.2
[M+H-H2O]+ 1373.0231 364.0
[M+HCOO]- 1435.0240 374.7
[M+CH3COO]- 1449.0397 376.6
[M+Na-2H]- 1411.0005 349.7
[M]+ 1390.0253 373.7
[M]- 1390.0263 373.7
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

No patent data available for this compound.