CID 9887988

Bms-192548

Structural Information

Molecular Formula
C21H18O9
SMILES
CC(=O)C1=C(C2(C(=O)C3=C(C4=C(C=C(C=C4C=C3CC2(CC1=O)O)OC)O)O)O)O
InChI
InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23,25-26,28-29H,6-7H2,1-2H3
InChIKey
GEIAHRUFSQGALU-UHFFFAOYSA-N
Compound name
3-acetyl-4,4a,6,7,12a-pentahydroxy-9-methoxy-1,12-dihydrotetracene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

185
Patents

414.0951 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 189.5
[M+Na]+ 437.08432 199.0
[M-H]- 413.08782 189.9
[M+NH4]+ 432.12892 203.8
[M+K]+ 453.05826 196.2
[M+H-H2O]+ 397.09236 183.8
[M+HCOO]- 459.09330 197.2
[M+CH3COO]- 473.10895 221.3
[M+Na-2H]- 435.06977 192.9
[M]+ 414.09455 191.9
[M]- 414.09565 191.9
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