CID 154699924

Ns00117645

Structural Information

Molecular Formula
C24H21NO8
SMILES
C1C=C2C=C3C(=CC2=CC1=O)C=CC4=C3C=C(C=C4)NOC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C24H21NO8/c26-16-6-4-12-9-17-13(7-14(12)8-16)2-1-11-3-5-15(10-18(11)17)25-33-24-21(29)19(27)20(28)22(32-24)23(30)31/h1-5,7-10,19-22,24-25,27-29H,6H2,(H,30,31)/t19-,20-,21+,22-,24?/m0/s1
InChIKey
RHYNZJFHPJNMNG-VDPKEQMDSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9-oxo-10H-benzo[a]anthracen-2-yl)amino]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.1267 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.13398 203.4
[M+Na]+ 474.11592 216.7
[M+NH4]+ 469.16052 208.6
[M+K]+ 490.08986 211.7
[M-H]- 450.11942 208.0
[M+Na-2H]- 472.10137 205.7
[M]+ 451.12615 206.4
[M]- 451.12725 206.4
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.