PubChemLite - Fobrepodacin (C21H26FN6O6P)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NC1=NC2=C(N1)C=C(C(=C2[C@H]3CCCO3)F)C4=CN=C(N=C4)C(C)(C)OP(=O)(O)O

InChI

InChI=1S/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/t14-/m1/s1

InChIKey

COTQDURISRILOR-CQSZACIVSA-N

Compound name

2-[5-[2-(ethylcarbamoylamino)-6-fluoro-7-[(2R)-oxolan-2-yl]-3H-benzimidazol-5-yl]pyrimidin-2-yl]propan-2-yl dihydrogen phosphate

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]+	509.17082	215.1
[M+Na]+	531.15276	218.4
[M-H]-	507.15626	216.7
[M+NH4]+	526.19736	216.7
[M+K]+	547.12670	216.6
[M+H-H2O]+	491.16080	203.2
[M+HCOO]-	553.16174	230.0
[M+CH3COO]-	567.17739	239.6
[M+Na-2H]-	529.13821	214.3
[M]+	508.16299	214.7
[M]-	508.16409	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.17082

215.1

[M+Na]+

531.15276

218.4

[M-H]-

507.15626

216.7

[M+NH4]+

526.19736

216.7

[M+K]+

547.12670

216.6

[M+H-H2O]+

491.16080

203.2

[M+HCOO]-

553.16174

230.0

[M+CH3COO]-

567.17739

239.6

[M+Na-2H]-

529.13821

214.3

[M]+

508.16299

214.7

[M]-

508.16409

214.7

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

Fobrepodacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe