66145-82-2 (C27H29NO11)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	544.181376	224.6
[M+Na]+	566.163318	229.8
[M-H]-	542.166824	227.1
[M+NH4]+	561.207923	229.2
[M+K]+	582.137258	230.4
[M+H-H2O]+	526.171360	216.3
[M+HCOO]-	588.172301	226.3
[M+CH3COO]-	602.187951	255.1
[M+Na-2H]-	564.148766	248.1
[M]+	543.17355142	225.5
[M]-	543.17464858	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.181376

224.6

[M+Na]+

566.163318

229.8

[M-H]-

542.166824

227.1

[M+NH4]+

561.207923

229.2

[M+K]+

582.137258

230.4

[M+H-H2O]+

526.171360

216.3

[M+HCOO]-

588.172301

226.3

[M+CH3COO]-

602.187951

255.1

[M+Na-2H]-

564.148766

248.1

[M]+

543.17355142

225.5

[M]-

543.17464858

225.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

66145-82-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe