PubChemLite - Kinamycin b (C20H16N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H16N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1

InChIKey

UZCOWBDCSCNWHJ-MTQWCTHYSA-N

Compound name

[(1R,2R,3R,4S)-11-diazo-1,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[b]fluoren-2-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]+	413.09795	186.5
[M+Na]+	435.07989	197.1
[M-H]-	411.08339	190.9
[M+NH4]+	430.12449	201.3
[M+K]+	451.05383	188.0
[M+H-H2O]+	395.08793	185.4
[M+HCOO]-	457.08887	205.1
[M+CH3COO]-	471.10452	218.0
[M+Na-2H]-	433.06534	193.1
[M]+	412.09012	189.5
[M]-	412.09122	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.09795

186.5

[M+Na]+

435.07989

197.1

[M-H]-

411.08339

190.9

[M+NH4]+

430.12449

201.3

[M+K]+

451.05383

188.0

[M+H-H2O]+

395.08793

185.4

[M+HCOO]-

457.08887

205.1

[M+CH3COO]-

471.10452

218.0

[M+Na-2H]-

433.06534

193.1

[M]+

412.09012

189.5

[M]-

412.09122

189.5

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

Kinamycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe