552829-96-6 (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]+	371.153546	188.5
[M+Na]+	393.135488	194.0
[M-H]-	369.138994	191.5
[M+NH4]+	388.180093	203.5
[M+K]+	409.109428	189.7
[M+H-H2O]+	353.143530	179.4
[M+HCOO]-	415.144471	212.8
[M+CH3COO]-	429.160121	215.6
[M+Na-2H]-	391.120936	174.5
[M]+	370.14572142	185.9
[M]-	370.14681858	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.153546

188.5

[M+Na]+

393.135488

194.0

[M-H]-

369.138994

191.5

[M+NH4]+

388.180093

203.5

[M+K]+

409.109428

189.7

[M+H-H2O]+

353.143530

179.4

[M+HCOO]-

415.144471

212.8

[M+CH3COO]-

429.160121

215.6

[M+Na-2H]-

391.120936

174.5

[M]+

370.14572142

185.9

[M]-

370.14681858

185.9

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

552829-96-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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