CID 443795

Premithramycinone

Structural Information

Molecular Formula
C21H18O9
SMILES
CC(=O)C1=C([C@@]2([C@@H](CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)O)[C@@H](C1=O)OC)O)O
InChI
InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-25,27,29H,5H2,1-2H3/t11-,18-,21+/m0/s1
InChIKey
KIDUWMLDPAHEJH-NKTYFGPESA-N
Compound name
(1S,4aR,12aS)-3-acetyl-4,4a,6,7,9-pentahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

414.0951 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.10238 189.2
[M+Na]+ 437.08432 198.3
[M-H]- 413.08782 189.7
[M+NH4]+ 432.12892 201.6
[M+K]+ 453.05826 195.5
[M+H-H2O]+ 397.09236 183.3
[M+HCOO]- 459.09330 197.0
[M+CH3COO]- 473.10895 223.3
[M+Na-2H]- 435.06977 190.5
[M]+ 414.09455 191.4
[M]- 414.09565 191.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.