CID 53477520

2-(3-hydroxyphytanyl)-3-phytanyl-sn-glycerol

Structural Information

Molecular Formula
C43H88O4
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](CO)OCCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
InChI
InChI=1S/C43H88O4/c1-35(2)17-11-19-37(5)21-13-23-39(7)24-15-26-41(9)28-31-46-34-42(33-44)47-32-30-43(10,45)29-16-27-40(8)25-14-22-38(6)20-12-18-36(3)4/h35-42,44-45H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43?/m1/s1
InChIKey
IBICZHRDUBYSLR-XCVAUWNCSA-N
Compound name
(7R,11R)-1-[(2R)-1-hydroxy-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-2-yl]oxy-3,7,11,15-tetramethylhexadecan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.6683 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.67558 270.6
[M+Na]+ 691.65752 274.5
[M-H]- 667.66102 261.3
[M+NH4]+ 686.70212 278.2
[M+K]+ 707.63146 284.2
[M+H-H2O]+ 651.66556 269.8
[M+HCOO]- 713.66650 255.5
[M+CH3COO]- 727.68215 282.4
[M+Na-2H]- 689.64297 254.2
[M]+ 668.66775 271.6
[M]- 668.66885 271.6
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.