CID 168265150

Structural Information

Molecular Formula
C22H28O8
SMILES
C[C@@H]1C[C@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC(=O)[C@]25CO5)COCOC)O
InChI
InChI=1S/C22H28O8/c1-13-7-18(24)21(10-28-12-26-2)16(3-4-17(23)22(21)11-29-22)20(13)8-15(30-19(20)25)14-5-6-27-9-14/h5-6,9,13,15-16,18,24H,3-4,7-8,10-12H2,1-2H3/t13-,15+,16-,18-,20-,21+,22-/m1/s1
InChIKey
MAPRFLXSFJBPBX-ANYAABEZSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.1784 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18568 189.9
[M+Na]+ 443.16762 198.2
[M-H]- 419.17112 201.9
[M+NH4]+ 438.21222 201.6
[M+K]+ 459.14156 199.7
[M+H-H2O]+ 403.17566 187.6
[M+HCOO]- 465.17660 199.2
[M+CH3COO]- 479.19225 199.9
[M+Na-2H]- 441.15307 192.2
[M]+ 420.17785 196.6
[M]- 420.17895 196.6
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.