CID 14543739

Structural Information

Molecular Formula
C22H26O8
SMILES
C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC(=O)[C@]25CO5)COC(=O)C)O
InChI
InChI=1S/C22H26O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-16,18,25H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,18-,20-,21+,22-/m1/s1
InChIKey
QVTQLIONWHARQP-GMRLWNMISA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.16278 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17006 189.2
[M+Na]+ 441.15200 197.6
[M-H]- 417.15550 201.4
[M+NH4]+ 436.19660 200.9
[M+K]+ 457.12594 199.1
[M+H-H2O]+ 401.16004 187.5
[M+HCOO]- 463.16098 197.8
[M+CH3COO]- 477.17663 222.2
[M+Na-2H]- 439.13745 190.6
[M]+ 418.16223 194.8
[M]- 418.16333 194.8
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.