PubChemLite - Kinamycin c (C24H20N2O10)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H]([C@]([C@@H](C2=C1C3=C(C2=[N+]=[N-])C(=O)C4=C(C3=O)C=CC=C4O)OC(=O)C)(C)O)OC(=O)C

InChI

InChI=1S/C24H20N2O10/c1-8(27)34-21-15-14-16(20(32)13-11(19(14)31)6-5-7-12(13)30)18(26-25)17(15)22(35-9(2)28)24(4,33)23(21)36-10(3)29/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m0/s1

InChIKey

MXDLFLPONIABIS-OLKYXYMISA-N

Compound name

[(1R,2R,3R,4S)-1,3-diacetyloxy-11-diazo-2,9-dihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[b]fluoren-4-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]+	497.11908	206.1
[M+Na]+	519.10102	214.5
[M-H]-	495.10452	212.2
[M+NH4]+	514.14562	218.0
[M+K]+	535.07496	208.3
[M+H-H2O]+	479.10906	204.1
[M+HCOO]-	541.11000	224.6
[M+CH3COO]-	555.12565	237.3
[M+Na-2H]-	517.08647	210.4
[M]+	496.11125	213.4
[M]-	496.11235	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.11908

206.1

[M+Na]+

519.10102

214.5

[M-H]-

495.10452

212.2

[M+NH4]+

514.14562

218.0

[M+K]+

535.07496

208.3

[M+H-H2O]+

479.10906

204.1

[M+HCOO]-

541.11000

224.6

[M+CH3COO]-

555.12565

237.3

[M+Na-2H]-

517.08647

210.4

[M]+

496.11125

213.4

[M]-

496.11235

213.4

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

Kinamycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe