CID 3074466

3'-o-forosaminyl-griseusin a

Structural Information

Molecular Formula
C30H35NO11
SMILES
C[C@H]1C[C@@H]([C@@H]([C@]2(O1)C3=C([C@H]4[C@@H](O2)CC(=O)O4)C(=O)C5=C(C3=O)C(=CC=C5)O)O[C@@H]6CC[C@@H]([C@H](O6)C)N(C)C)OC(=O)C
InChI
InChI=1S/C30H35NO11/c1-13-11-20(38-15(3)32)29(40-22-10-9-17(31(4)5)14(2)37-22)30(41-13)25-24(28-19(42-30)12-21(34)39-28)26(35)16-7-6-8-18(33)23(16)27(25)36/h6-8,13-14,17,19-20,22,28-29,33H,9-12H2,1-5H3/t13-,14+,17-,19-,20-,22+,28+,29-,30-/m0/s1
InChIKey
GBCIKOFDQWOMIP-YVYZCLHYSA-N
Compound name
[(3'S,4'S,6'S,11S,15S,17S)-3'-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.221 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.22828 233.7
[M+Na]+ 608.21022 237.0
[M-H]- 584.21372 245.3
[M+NH4]+ 603.25482 237.4
[M+K]+ 624.18416 241.3
[M+H-H2O]+ 568.21826 226.0
[M+HCOO]- 630.21920 235.4
[M+CH3COO]- 644.23485 268.5
[M+Na-2H]- 606.19567 229.8
[M]+ 585.22045 237.4
[M]- 585.22155 237.4
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.