CID 469262

[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]-dimethyl-[?]dione

Structural Information

Molecular Formula
C29H27N3O7
SMILES
CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)C7C(C(C(C(O7)CO)OC)O)O)C(=O)N(C4=O)C
InChI
InChI=1S/C29H27N3O7/c1-30-15-10-6-4-8-13(15)18-20-21(28(37)31(2)27(20)36)19-14-9-5-7-11-16(14)32(23(19)22(18)30)29-25(35)24(34)26(38-3)17(12-33)39-29/h4-11,17,24-26,29,33-35H,12H2,1-3H3
InChIKey
HBKVJAIHVJXFJP-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13,23-dimethyl-3,13,23-triazahexacyclo[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

529.1849 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.19218 226.4
[M+Na]+ 552.17412 237.9
[M-H]- 528.17762 234.3
[M+NH4]+ 547.21872 235.7
[M+K]+ 568.14806 233.1
[M+H-H2O]+ 512.18216 220.3
[M+HCOO]- 574.18310 235.6
[M+CH3COO]- 588.19875 234.1
[M+Na-2H]- 550.15957 220.7
[M]+ 529.18435 235.5
[M]- 529.18545 235.5
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.