PubChemLite - 3-methyl-1-hydroxybutyl-thpp (C17H29N4O8P2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CC(C)C)O)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1

InChIKey

OZAWOYZVNPQFFO-UHFFFAOYSA-O

Compound name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxy-3-methylbutyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen 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]+	512.12541	206.3
[M+Na]+	534.10735	207.5
[M-H]-	510.11085	202.4
[M+NH4]+	529.15195	208.0
[M+K]+	550.08129	201.3
[M+H-H2O]+	494.11539	196.6
[M+HCOO]-	556.11633	222.4
[M+CH3COO]-	570.13198	228.4
[M+Na-2H]-	532.09280	205.0
[M]+	511.11758	209.2
[M]-	511.11868	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.12541

206.3

[M+Na]+

534.10735

207.5

[M-H]-

510.11085

202.4

[M+NH4]+

529.15195

208.0

[M+K]+

550.08129

201.3

[M+H-H2O]+

494.11539

196.6

[M+HCOO]-

556.11633

222.4

[M+CH3COO]-

570.13198

228.4

[M+Na-2H]-

532.09280

205.0

[M]+

511.11758

209.2

[M]-

511.11868

209.2

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

3-methyl-1-hydroxybutyl-thpp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe