PubChemLite - Validoxylamine a 7'-phosphate (C14H26NO11P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)COP(=O)(O)O

InChI

InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1

InChIKey

ZKSTYMJGEHZSFH-MBABXGOBSA-N

Compound name

[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]methyl 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]+	416.13164	188.2
[M+Na]+	438.11358	189.5
[M+NH4]+	433.15818	187.2
[M+K]+	454.08752	193.2
[M-H]-	414.11708	182.5
[M+Na-2H]-	436.09903	182.3
[M]+	415.12381	185.4
[M]-	415.12491	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.13164

188.2

[M+Na]+

438.11358

189.5

[M+NH4]+

433.15818

187.2

[M+K]+

454.08752

193.2

[M-H]-

414.11708

182.5

[M+Na-2H]-

436.09903

182.3

[M]+

415.12381

185.4

[M]-

415.12491

185.4

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

Validoxylamine a 7'-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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