PubChemLite - Rabacfosadine (C21H35N8O6P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](C)NP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)NC3CC3)N[C@@H](C)C(=O)OCC

InChI

InChI=1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1

InChIKey

ANSPEDQTHURSFQ-KBPBESRZSA-N

Compound name

ethyl (2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

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]+	527.24898	222.1
[M+Na]+	549.23092	224.7
[M-H]-	525.23442	223.8
[M+NH4]+	544.27552	220.0
[M+K]+	565.20486	221.1
[M+H-H2O]+	509.23896	211.1
[M+HCOO]-	571.23990	243.9
[M+CH3COO]-	585.25555	256.9
[M+Na-2H]-	547.21637	220.6
[M]+	526.24115	230.8
[M]-	526.24225	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.24898

222.1

[M+Na]+

549.23092

224.7

[M-H]-

525.23442

223.8

[M+NH4]+

544.27552

220.0

[M+K]+

565.20486

221.1

[M+H-H2O]+

509.23896

211.1

[M+HCOO]-

571.23990

243.9

[M+CH3COO]-

585.25555

256.9

[M+Na-2H]-

547.21637

220.6

[M]+

526.24115

230.8

[M]-

526.24225

230.8

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

Rabacfosadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe