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 215.2
[M+Na]+ 542.11702 224.9
[M-H]- 518.12052 219.8
[M+NH4]+ 537.16162 222.7
[M+K]+ 558.09096 221.2
[M+H-H2O]+ 502.12506 210.8
[M+HCOO]- 564.12600 220.0
[M+CH3COO]- 578.14165 221.8
[M+Na-2H]- 540.10247 221.6
[M]+ 519.12725 220.7
[M]- 519.12835 220.7
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.