PubChemLite - Diflomotecan (C21H16F2N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@]1(CC(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C(=CC5=N4)F)F)O

InChI

InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1

InChIKey

LFQCJSBXBZRMTN-OAQYLSRUSA-N

Compound name

(20R)-20-ethyl-6,7-difluoro-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaene-14,18-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]+	399.11510	189.1
[M+Na]+	421.09704	200.0
[M+NH4]+	416.14164	195.5
[M+K]+	437.07098	194.9
[M-H]-	397.10054	189.1
[M+Na-2H]-	419.08249	190.1
[M]+	398.10727	190.7
[M]-	398.10837	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.11510

189.1

[M+Na]+

421.09704

200.0

[M+NH4]+

416.14164

195.5

[M+K]+

437.07098

194.9

[M-H]-

397.10054

189.1

[M+Na-2H]-

419.08249

190.1

[M]+

398.10727

190.7

[M]-

398.10837

190.7

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

Diflomotecan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe