N(5)-dimethylallyl-fmnh2 (C22H31N4O9P)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1C)N(C3=C(N2CC=C(C)C)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O

InChI

InChI=1S/C22H31N4O9P/c1-11(2)5-6-25-14-7-12(3)13(4)8-15(14)26(20-18(25)21(30)24-22(31)23-20)9-16(27)19(29)17(28)10-35-36(32,33)34/h5,7-8,16-17,19,27-29H,6,9-10H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/t16-,17+,19-/m0/s1

InChIKey

BJBVBUWJZZTUOU-SCTDSRPQSA-N

Compound name

[(2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbut-2-enyl)-2,4-dioxo-1H-benzo[g]pteridin-10-yl]-2,3,4-trihydroxypentyl] 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]+	527.190136	223.7
[M+Na]+	549.172078	226.2
[M-H]-	525.175584	214.0
[M+NH4]+	544.216683	221.6
[M+K]+	565.146018	223.7
[M+H-H2O]+	509.180120	213.9
[M+HCOO]-	571.181061	227.0
[M+CH3COO]-	585.196711	239.5
[M+Na-2H]-	547.157526	217.9
[M]+	526.18231142	223.7
[M]-	526.18340858	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.190136

223.7

[M+Na]+

549.172078

226.2

[M-H]-

525.175584

214.0

[M+NH4]+

544.216683

221.6

[M+K]+

565.146018

223.7

[M+H-H2O]+

509.180120

213.9

[M+HCOO]-

571.181061

227.0

[M+CH3COO]-

585.196711

239.5

[M+Na-2H]-

547.157526

217.9

[M]+

526.18231142

223.7

[M]-

526.18340858

223.7

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

N(5)-dimethylallyl-fmnh2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe