PubChemLite - Tuberculosinyl diphosphate (C20H36O7P2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)CCCC2(C)C

InChI

InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1

InChIKey

BPSHPRCHMGHBGC-AHKHSGQUSA-N

Compound name

[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] 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]+	451.20091	208.1
[M+Na]+	473.18285	210.5
[M-H]-	449.18635	204.4
[M+NH4]+	468.22745	220.9
[M+K]+	489.15679	209.1
[M+H-H2O]+	433.19089	200.0
[M+HCOO]-	495.19183	225.9
[M+CH3COO]-	509.20748	226.4
[M+Na-2H]-	471.16830	207.0
[M]+	450.19308	210.2
[M]-	450.19418	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.20091

208.1

[M+Na]+

473.18285

210.5

[M-H]-

449.18635

204.4

[M+NH4]+

468.22745

220.9

[M+K]+

489.15679

209.1

[M+H-H2O]+

433.19089

200.0

[M+HCOO]-

495.19183

225.9

[M+CH3COO]-

509.20748

226.4

[M+Na-2H]-

471.16830

207.0

[M]+

450.19308

210.2

[M]-

450.19418

210.2

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

Tuberculosinyl diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe