CID 57339277

1-heptaprenyl-glycero-3-phosphate

Structural Information

Molecular Formula
C38H65O6P
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)O)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1
InChIKey
CVJYKALOCTYTRR-HNNRUBMXSA-N
Compound name
[(2S)-3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoxy]-2-hydroxypropyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.4519 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.45918 246.4
[M+Na]+ 671.44112 252.7
[M-H]- 647.44462 245.0
[M+NH4]+ 666.48572 256.2
[M+K]+ 687.41506 256.0
[M+H-H2O]+ 631.44916 238.7
[M+HCOO]- 693.45010 238.3
[M+CH3COO]- 707.46575 267.0
[M+Na-2H]- 669.42657 231.9
[M]+ 648.45135 243.2
[M]- 648.45245 243.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.