CID 464183

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

Structural Information

Molecular Formula
C30H35N3O14
SMILES
CCC(=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)CC)OC(=O)CC)OC(=O)CC
InChI
InChI=1S/C30H35N3O14/c1-5-23(34)42-16-22-27(45-24(35)6-2)28(46-25(36)7-3)29(47-26(37)8-4)30(44-22)43-19-12-9-17(10-13-19)31-20-14-11-18(32(38)39)15-21(20)33(40)41/h9-15,22,27-31H,5-8,16H2,1-4H3
InChIKey
CQEAVGNWZKYVPH-UHFFFAOYSA-N
Compound name
[6-[4-(2,4-dinitroanilino)phenoxy]-3,4,5-tri(propanoyloxy)oxan-2-yl]methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.2119 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.21918 231.1
[M+Na]+ 684.20112 241.9
[M-H]- 660.20462 243.4
[M+NH4]+ 679.24572 248.3
[M+K]+ 700.17506 235.9
[M+H-H2O]+ 644.20916 224.0
[M+HCOO]- 706.21010 250.5
[M+CH3COO]- 720.22575 259.6
[M+Na-2H]- 682.18657 223.4
[M]+ 661.21135 223.8
[M]- 661.21245 223.8
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

No patent data available for this compound.