CID 3009742

[(3s,4s,5s,6r)-3,4-dihydroxy-5,6-dimethoxy-tetrahydropyran-2-yl][?]dione

Structural Information

Molecular Formula
C27H22N2O8
SMILES
CO[C@H]1[C@H]([C@@H](C(O[C@H]1OC)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)OC5=O)O)O
InChI
InChI=1S/C27H22N2O8/c1-34-23-21(30)22(31)24(36-27(23)35-2)29-14-10-6-4-8-12(14)16-18-17(25(32)37-26(18)33)15-11-7-3-5-9-13(11)28-19(15)20(16)29/h3-10,21-24,27-28,30-31H,1-2H3/t21-,22-,23-,24?,27+/m0/s1
InChIKey
IXFXWNAQOPGRIR-DLMOXWGLSA-N
Compound name
3-[(3S,4S,5S,6R)-3,4-dihydroxy-5,6-dimethoxyoxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.1376 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.14488 211.4
[M+Na]+ 525.12682 222.7
[M-H]- 501.13032 221.0
[M+NH4]+ 520.17142 221.5
[M+K]+ 541.10076 219.9
[M+H-H2O]+ 485.13486 206.4
[M+HCOO]- 547.13580 222.2
[M+CH3COO]- 561.15145 220.6
[M+Na-2H]- 523.11227 209.1
[M]+ 502.13705 220.9
[M]- 502.13815 220.9
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.