PubChemLite - Nsc638854 (C19H23ClFN5O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C=C(C(=O)NC2=O)F)NC(=O)N(CCCl)N=O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C19H23ClFN5O11/c1-8(27)34-7-12-14(35-9(2)28)15(36-10(3)29)13(22-19(32)26(24-33)5-4-20)17(37-12)25-6-11(21)16(30)23-18(25)31/h6,12-15,17H,4-5,7H2,1-3H3,(H,22,32)(H,23,30,31)

InChIKey

UERCMAQQQGMCHL-UHFFFAOYSA-N

Compound name

[3,4-diacetyloxy-5-[[2-chloroethyl(nitroso)carbamoyl]amino]-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl 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]+	552.11398	211.6
[M+Na]+	574.09592	216.3
[M-H]-	550.09942	217.0
[M+NH4]+	569.14052	212.8
[M+K]+	590.06986	218.8
[M+H-H2O]+	534.10396	201.7
[M+HCOO]-	596.10490	224.1
[M+CH3COO]-	610.12055	258.3
[M+Na-2H]-	572.08137	208.6
[M]+	551.10615	221.1
[M]-	551.10725	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.11398

211.6

[M+Na]+

574.09592

216.3

[M-H]-

550.09942

217.0

[M+NH4]+

569.14052

212.8

[M+K]+

590.06986

218.8

[M+H-H2O]+

534.10396

201.7

[M+HCOO]-

596.10490

224.1

[M+CH3COO]-

610.12055

258.3

[M+Na-2H]-

572.08137

208.6

[M]+

551.10615

221.1

[M]-

551.10725

221.1

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

Nsc638854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe