CID 3505890

Iriginol hexaaceatate

Structural Information

Molecular Formula
C27H22O14
SMILES
CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C2=COC3=CC(=C(C(=C3C2=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H22O14/c1-11(28)36-20-7-17(8-21(37-12(2)29)25(20)39-14(4)31)18-10-35-19-9-22(38-13(3)30)26(40-15(5)32)27(41-16(6)33)23(19)24(18)34/h7-10H,1-6H3
InChIKey
VFQVOTVAPPYKEC-UHFFFAOYSA-N
Compound name
[2,3-diacetyloxy-5-(5,6,7-triacetyloxy-4-oxochromen-3-yl)phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

28
Patents

570.10095 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.10823 215.8
[M+Na]+ 593.09017 225.2
[M+NH4]+ 588.13477 214.5
[M+K]+ 609.06411 226.6
[M-H]- 569.09367 214.6
[M+Na-2H]- 591.07562 215.5
[M]+ 570.10040 216.1
[M]- 570.10150 216.1
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