PubChemLite - 2-[methyl-(5-geranyl-4-methyl-pent-3-enyl)-amino]-ethyl-diphosphate (C19H37NO7P2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CCN(C)CCOP(=O)(O)OP(=O)(O)O)/C)/C)C

InChI

InChI=1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+

InChIKey

OEMBPHBKZPOPBN-NWLVNBMCSA-N

Compound name

2-[methyl-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]amino]ethyl phosphono hydrogen 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]+	454.21181	206.4
[M+Na]+	476.19375	212.4
[M-H]-	452.19725	208.4
[M+NH4]+	471.23835	213.1
[M+K]+	492.16769	206.6
[M+H-H2O]+	436.20179	190.0
[M+HCOO]-	498.20273	213.3
[M+CH3COO]-	512.21838	231.6
[M+Na-2H]-	474.17920	192.9
[M]+	453.20398	201.6
[M]-	453.20508	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.21181

206.4

[M+Na]+

476.19375

212.4

[M-H]-

452.19725

208.4

[M+NH4]+

471.23835

213.1

[M+K]+

492.16769

206.6

[M+H-H2O]+

436.20179

190.0

[M+HCOO]-

498.20273

213.3

[M+CH3COO]-

512.21838

231.6

[M+Na-2H]-

474.17920

192.9

[M]+

453.20398

201.6

[M]-

453.20508

201.6

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

2-[methyl-(5-geranyl-4-methyl-pent-3-enyl)-amino]-ethyl-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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