PubChemLite - (+)-1,2-bis[(2s,5s)-2,5-dimethyl-(3s,4s)-3,4-dihydroxyphospholano]benzene bis(trifluoromethanesulfonate)salt (C18H28O4P2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@@H]([C@@H](P1C2=CC=CC=C2P3[C@H]([C@H]([C@@H]([C@@H]3C)O)O)C)C)O)O

InChI

InChI=1S/C18H28O4P2/c1-9-15(19)16(20)10(2)23(9)13-7-5-6-8-14(13)24-11(3)17(21)18(22)12(24)4/h5-12,15-22H,1-4H3/t9-,10-,11-,12-,15+,16+,17+,18+/m0/s1

InChIKey

MXGLKSVVRYVBHP-AGZRGMKUSA-N

Compound name

(2S,3S,4S,5S)-1-[2-[(2S,3S,4S,5S)-3,4-dihydroxy-2,5-dimethylphospholan-1-yl]phenyl]-2,5-dimethylphospholane-3,4-diol

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]+	371.15355	188.5
[M+Na]+	393.13549	194.0
[M-H]-	369.13899	191.5
[M+NH4]+	388.18009	203.5
[M+K]+	409.10943	189.7
[M+H-H2O]+	353.14353	179.4
[M+HCOO]-	415.14447	212.8
[M+CH3COO]-	429.16012	215.6
[M+Na-2H]-	391.12094	174.5
[M]+	370.14572	185.9
[M]-	370.14682	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.15355

188.5

[M+Na]+

393.13549

194.0

[M-H]-

369.13899

191.5

[M+NH4]+

388.18009

203.5

[M+K]+

409.10943

189.7

[M+H-H2O]+

353.14353

179.4

[M+HCOO]-

415.14447

212.8

[M+CH3COO]-

429.16012

215.6

[M+Na-2H]-

391.12094

174.5

[M]+

370.14572

185.9

[M]-

370.14682

185.9

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

(+)-1,2-bis[(2s,5s)-2,5-dimethyl-(3s,4s)-3,4-dihydroxyphospholano]benzene bis(trifluoromethanesulfonate)salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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