PubChemLite - Feudomycin a (C27H31NO9)

Structural Information

Molecular Formula

SMILES

CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O

InChI

InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1

InChIKey

XAMIMZAWZUSOPA-JIGXQNLBSA-N

Compound name

(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-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]+	514.20718	221.8
[M+Na]+	536.18912	227.7
[M-H]-	512.19262	225.5
[M+NH4]+	531.23372	228.6
[M+K]+	552.16306	226.2
[M+H-H2O]+	496.19716	212.8
[M+HCOO]-	558.19810	225.8
[M+CH3COO]-	572.21375	248.9
[M+Na-2H]-	534.17457	219.8
[M]+	513.19935	222.0
[M]-	513.20045	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20718

221.8

[M+Na]+

536.18912

227.7

[M-H]-

512.19262

225.5

[M+NH4]+

531.23372

228.6

[M+K]+

552.16306

226.2

[M+H-H2O]+

496.19716

212.8

[M+HCOO]-

558.19810

225.8

[M+CH3COO]-

572.21375

248.9

[M+Na-2H]-

534.17457

219.8

[M]+

513.19935

222.0

[M]-

513.20045

222.0

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

Feudomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe