CID 11088179

Flemichapparin c

Structural Information

Molecular Formula
C17H10O6
SMILES
COC1=CC2=C(C=C1)C3=C(C4=CC5=C(C=C4O3)OCO5)C(=O)O2
InChI
InChI=1S/C17H10O6/c1-19-8-2-3-9-11(4-8)23-17(18)15-10-5-13-14(21-7-20-13)6-12(10)22-16(9)15/h2-6H,7H2,1H3
InChIKey
ZIZYKBRERUNPAU-UHFFFAOYSA-N
Compound name
16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaen-20-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

310.04773 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05501 161.1
[M+Na]+ 333.03695 175.9
[M-H]- 309.04045 173.5
[M+NH4]+ 328.08155 178.8
[M+K]+ 349.01089 176.7
[M+H-H2O]+ 293.04499 157.5
[M+HCOO]- 355.04593 182.1
[M+CH3COO]- 369.06158 176.7
[M+Na-2H]- 331.02240 170.4
[M]+ 310.04718 174.0
[M]- 310.04828 174.0
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