PubChemLite - Kinamycin d (C22H18N2O9)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H](C2=C([C@H]([C@@]1(C)O)OC(=O)C)C(=[N+]=[N-])C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O

InChI

InChI=1S/C22H18N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,19-21,27,30-31H,1-3H3/t19-,20+,21+,22+/m0/s1

InChIKey

KPVVXTRWIKTJBS-DXBBTUNJSA-N

Compound name

[(1R,2R,3R,4S)-1-acetyloxy-11-diazo-2,4,9-trihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[b]fluoren-3-yl] acetate

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]+	455.10851	199.6
[M+Na]+	477.09045	211.5
[M+NH4]+	472.13505	204.5
[M+K]+	493.06439	209.9
[M-H]-	453.09395	200.5
[M+Na-2H]-	475.07590	200.3
[M]+	454.10068	201.2
[M]-	454.10178	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.10851

199.6

[M+Na]+

477.09045

211.5

[M+NH4]+

472.13505

204.5

[M+K]+

493.06439

209.9

[M-H]-

453.09395

200.5

[M+Na-2H]-

475.07590

200.3

[M]+

454.10068

201.2

[M]-

454.10178

201.2

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

Kinamycin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe