PubChemLite - P'-geranyl 3,5,9-trihydroxy-3-methylnonanate 9-diphosphate (C20H38O11P2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)OCCCCC(CC(C)(CC(=O)O)O)O)/C)C

InChI

InChI=1S/C20H38O11P2/c1-16(2)8-7-9-17(3)11-13-30-33(27,28)31-32(25,26)29-12-6-5-10-18(21)14-20(4,24)15-19(22)23/h8,11,18,21,24H,5-7,9-10,12-15H2,1-4H3,(H,22,23)(H,25,26)(H,27,28)/b17-11+

InChIKey

PMUQIJKCGIYWGT-GZTJUZNOSA-N

Compound name

9-[[[(2E)-3,7-dimethylocta-2,6-dienoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,5-dihydroxy-3-methylnonanoic acid

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]+	517.19624	210.8
[M+Na]+	539.17818	210.1
[M-H]-	515.18168	213.6
[M+NH4]+	534.22278	215.7
[M+K]+	555.15212	207.1
[M+H-H2O]+	499.18622	190.4
[M+HCOO]-	561.18716	214.5
[M+CH3COO]-	575.20281	232.4
[M+Na-2H]-	537.16363	193.9
[M]+	516.18841	209.0
[M]-	516.18951	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.19624

210.8

[M+Na]+

539.17818

210.1

[M-H]-

515.18168

213.6

[M+NH4]+

534.22278

215.7

[M+K]+

555.15212

207.1

[M+H-H2O]+

499.18622

190.4

[M+HCOO]-

561.18716

214.5

[M+CH3COO]-

575.20281

232.4

[M+Na-2H]-

537.16363

193.9

[M]+

516.18841

209.0

[M]-

516.18951

209.0

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

P'-geranyl 3,5,9-trihydroxy-3-methylnonanate 9-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe