PubChemLite - Cl-184005 (C33H47NO7PS)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC1=C(C(=CC=C1)OP(=O)(O)OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(=O)OC

InChI

InChI=1S/C33H46NO7PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-39-30-20-17-21-31(32(30)33(35)38-3)41-42(36,37)40-29-19-16-18-28(23-29)25-34-24-27(2)43-26-34/h16-21,23-24,26H,4-15,22,25H2,1-3H3/p+1

InChIKey

VGVUQNMRGKNUJA-UHFFFAOYSA-O

Compound name

methyl 2-[hydroxy-[3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenoxy]phosphoryl]oxy-6-tetradecoxybenzoate

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]+	633.28835	258.8
[M+Na]+	655.27029	258.2
[M-H]-	631.27379	263.1
[M+NH4]+	650.31489	259.8
[M+K]+	671.24423	248.3
[M+H-H2O]+	615.27833	247.5
[M+HCOO]-	677.27927	274.7
[M+CH3COO]-	691.29492	254.1
[M+Na-2H]-	653.25574	253.0
[M]+	632.28052	270.1
[M]-	632.28162	270.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.28835

258.8

[M+Na]+

655.27029

258.2

[M-H]-

631.27379

263.1

[M+NH4]+

650.31489

259.8

[M+K]+

671.24423

248.3

[M+H-H2O]+

615.27833

247.5

[M+HCOO]-

677.27927

274.7

[M+CH3COO]-

691.29492

254.1

[M+Na-2H]-

653.25574

253.0

[M]+

632.28052

270.1

[M]-

632.28162

270.1

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

Cl-184005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe