PubChemLite - Schembl4044400 (C24H30FN5O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4[C@H](CCC4=O)CN(C)C)C

InChI

InChI=1S/C24H30FN5O5/c1-24(2)23-27-19(20(32)22(34)29(23)9-10-35-24)21(33)26-12-14-5-6-15(25)11-17(14)30-16(13-28(3)4)7-8-18(30)31/h5-6,11,16,32H,7-10,12-13H2,1-4H3,(H,26,33)/t16-/m1/s1

InChIKey

AAZJXXXJDUIWRM-MRXNPFEDSA-N

Compound name

N-[[2-[(2R)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	488.23036	216.9
[M+Na]+	510.21230	223.4
[M-H]-	486.21580	223.4
[M+NH4]+	505.25690	223.0
[M+K]+	526.18624	220.4
[M+H-H2O]+	470.22034	205.7
[M+HCOO]-	532.22128	229.1
[M+CH3COO]-	546.23693	247.5
[M+Na-2H]-	508.19775	213.8
[M]+	487.22253	217.9
[M]-	487.22363	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.23036

216.9

[M+Na]+

510.21230

223.4

[M-H]-

486.21580

223.4

[M+NH4]+

505.25690

223.0

[M+K]+

526.18624

220.4

[M+H-H2O]+

470.22034

205.7

[M+HCOO]-

532.22128

229.1

[M+CH3COO]-

546.23693

247.5

[M+Na-2H]-

508.19775

213.8

[M]+

487.22253

217.9

[M]-

487.22363

217.9

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

Schembl4044400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe