Di-trans,nona-cis-dodecaprenyl phosphate (C60H99O4P)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C60H99O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H2,61,62,63)/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-

InChIKey

SESCGLQZDCBQBB-VAWIHWGVSA-N

Compound name

[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-2,6,10,14,18,22,26,30,34,38,42,46-dodecaenyl] 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]+	915.735376	290.7
[M+Na]+	937.717318	300.6
[M-H]-	913.720824	290.7
[M+NH4]+	932.761923	309.1
[M+K]+	953.691258	312.7
[M+H-H2O]+	897.725360	285.0
[M+HCOO]-	959.726301	271.4
[M+CH3COO]-	973.741951	318.3
[M+Na-2H]-	935.702766	275.9
[M]+	914.72755142	290.8
[M]-	914.72864858	290.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.735376

290.7

[M+Na]+

937.717318

300.6

[M-H]-

913.720824

290.7

[M+NH4]+

932.761923

309.1

[M+K]+

953.691258

312.7

[M+H-H2O]+

897.725360

285.0

[M+HCOO]-

959.726301

271.4

[M+CH3COO]-

973.741951

318.3

[M+Na-2H]-

935.702766

275.9

[M]+

914.72755142

290.8

[M]-

914.72864858

290.8

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

Di-trans,nona-cis-dodecaprenyl phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe