CID 3050290

66145-82-2

Structural Information

Molecular Formula
C27H29NO11
SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)O)N)O
InChI
InChI=1S/C27H29NO11/c1-9-20(30)19(28)25(35)26(38-9)39-14-8-27(36,10(2)29)7-12-16(14)24(34)18-17(22(12)32)21(31)11-5-4-6-13(37-3)15(11)23(18)33/h4-6,9,14,19-20,25-26,30,32,34-36H,7-8,28H2,1-3H3/t9-,14-,19+,20+,25+,26-,27-/m0/s1
InChIKey
DDWVDKGNJQQQGU-DKGLMRINSA-N
Compound name
(7S,9S)-9-acetyl-7-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.1741 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.18138 224.6
[M+Na]+ 566.16332 229.8
[M-H]- 542.16682 227.1
[M+NH4]+ 561.20792 229.2
[M+K]+ 582.13726 230.4
[M+H-H2O]+ 526.17136 216.3
[M+HCOO]- 588.17230 226.3
[M+CH3COO]- 602.18795 255.1
[M+Na-2H]- 564.14877 248.1
[M]+ 543.17355 225.5
[M]- 543.17465 225.5
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.