CID 3005139

Nsc676857

Structural Information

Molecular Formula
C28H31N3O14
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2C=C[C@H](N3N2C(=O)N(C3=O)C4=CC=CC=C4)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H31N3O14/c1-14(32)40-13-20-22(41-15(2)33)23(42-16(3)34)24(43-17(4)35)26(44-20)45-21-12-11-19(25(36)39-5)30-27(37)29(28(38)31(21)30)18-9-7-6-8-10-18/h6-12,19-24,26H,13H2,1-5H3/t19-,20+,21?,22+,23-,24+,26-/m0/s1
InChIKey
GFIMWEJQHUYXDX-IOCJLURXSA-N
Compound name
methyl (8S)-1,3-dioxo-2-phenyl-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.1806 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.18788 228.9
[M+Na]+ 656.16982 231.6
[M-H]- 632.17332 236.4
[M+NH4]+ 651.21442 226.2
[M+K]+ 672.14376 236.2
[M+H-H2O]+ 616.17786 219.1
[M+HCOO]- 678.17880 237.7
[M+CH3COO]- 692.19445 266.7
[M+Na-2H]- 654.15527 222.6
[M]+ 633.18005 241.0
[M]- 633.18115 241.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.