CID 135705573

Ed 110

Structural Information

Molecular Formula
C26H21N3O9
SMILES
C1C(C(=CC2=C1C3=C4C(=C5C6=C(C(=O)CC(=C6)O)N=C5C3=N2)C=NC4=O)O)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C26H21N3O9/c30-6-15-22(34)23(35)24(36)25(38-15)9-3-8-12(4-13(9)32)28-21-17(8)18-11(5-27-26(18)37)16-10-1-7(31)2-14(33)19(10)29-20(16)21/h1,4-5,9,15,22-25,30-32,34-36H,2-3,6H2/t9?,15-,22-,23+,24-,25+/m1/s1
InChIKey
GEFUXTHVYBRRRD-FKKAOLSPSA-N
Compound name
7,20-dihydroxy-19-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2,4(9),7,10,12,15,17(22),20-nonaene-5,14-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

519.1278 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.13508 223.6
[M+Na]+ 542.11702 235.4
[M+NH4]+ 537.16162 227.2
[M+K]+ 558.09096 238.2
[M-H]- 518.12052 225.2
[M+Na-2H]- 540.10247 218.9
[M]+ 519.12725 225.4
[M]- 519.12835 225.4
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.