CID 21676217

Mirificin

Structural Information

Molecular Formula
C26H28O13
SMILES
C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
InChI
InChI=1S/C26H28O13/c27-9-26(35)10-38-25(24(26)34)37-8-16-19(31)20(32)21(33)23(39-16)17-15(29)6-5-13-18(30)14(7-36-22(13)17)11-1-3-12(28)4-2-11/h1-7,16,19-21,23-25,27-29,31-35H,8-10H2/t16-,19-,20+,21-,23+,24+,25-,26-/m1/s1
InChIKey
ZBXWGKPUSLRPHX-QOIVFALESA-N
Compound name
8-[(2S,3R,4R,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

69
Patents

548.153 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16028 226.3
[M+Na]+ 571.14222 230.9
[M-H]- 547.14572 223.2
[M+NH4]+ 566.18682 228.2
[M+K]+ 587.11616 230.1
[M+H-H2O]+ 531.15026 217.3
[M+HCOO]- 593.15120 230.3
[M+CH3COO]- 607.16685 234.5
[M+Na-2H]- 569.12767 245.1
[M]+ 548.15245 235.2
[M]- 548.15355 235.2
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

patents stripe