PubChemLite - Briciclib (C19H23O10PS)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)OP(=O)(O)O

InChI

InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)/b8-7+

InChIKey

LXENKEWVEVKKGV-BQYQJAHWSA-N

Compound name

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 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]+	475.08223	201.1
[M+Na]+	497.06417	206.7
[M-H]-	473.06767	204.1
[M+NH4]+	492.10877	208.2
[M+K]+	513.03811	205.5
[M+H-H2O]+	457.07221	190.3
[M+HCOO]-	519.07315	220.2
[M+CH3COO]-	533.08880	227.7
[M+Na-2H]-	495.04962	201.7
[M]+	474.07440	212.9
[M]-	474.07550	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.08223

201.1

[M+Na]+

497.06417

206.7

[M-H]-

473.06767

204.1

[M+NH4]+

492.10877

208.2

[M+K]+

513.03811

205.5

[M+H-H2O]+

457.07221

190.3

[M+HCOO]-

519.07315

220.2

[M+CH3COO]-

533.08880

227.7

[M+Na-2H]-

495.04962

201.7

[M]+

474.07440

212.9

[M]-

474.07550

212.9

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

Briciclib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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