CID 44257428

Repenol

Structural Information

Molecular Formula
C18H12O10
SMILES
COC(=O)OC1C2=C(C3=C(O1)C=C(C=C3)O)C(=O)C4=C(O2)C=C(C(=C4O)O)O
InChI
InChI=1S/C18H12O10/c1-25-18(24)28-17-16-11(7-3-2-6(19)4-9(7)27-17)14(22)12-10(26-16)5-8(20)13(21)15(12)23/h2-5,17,19-21,23H,1H3
InChIKey
MQAHKRVNVQQRHE-UHFFFAOYSA-N
Compound name
methyl (3,9,10,11-tetrahydroxy-12-oxo-6H-chromeno[3,4-b]chromen-6-yl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

388.04306 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.05034 180.3
[M+Na]+ 411.03228 190.4
[M-H]- 387.03578 184.4
[M+NH4]+ 406.07688 189.8
[M+K]+ 427.00622 191.2
[M+H-H2O]+ 371.04032 172.5
[M+HCOO]- 433.04126 192.1
[M+CH3COO]- 447.05691 215.9
[M+Na-2H]- 409.01773 186.2
[M]+ 388.04251 187.9
[M]- 388.04361 187.9
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