CID 10372664

[(2s)-1-(10-methylhexadecoxy)-3-[(2s,3r,4r,5s)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 10-methylhexadecanoate

Structural Information

Molecular Formula
C42H82O8
SMILES
CCCCCCC(C)CCCCCCCCCOC[C@@H](COC1[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OC(=O)CCCCCCCCC(C)CCCCCC
InChI
InChI=1S/C42H82O8/c1-5-7-9-20-26-34(3)28-22-16-12-11-15-19-25-31-48-32-36(33-49-42-40(46)38(44)39(45)41(42)47)50-37(43)30-24-18-14-13-17-23-29-35(4)27-21-10-8-6-2/h34-36,38-42,44-47H,5-33H2,1-4H3/t34?,35?,36-,38+,39+,40-,41-/m0/s1
InChIKey
VGMPBLQVUTXSEM-JVEBKFCKSA-N
Compound name
[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 10-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.60095 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.60823 284.0
[M+Na]+ 737.59017 285.3
[M-H]- 713.59367 271.8
[M+NH4]+ 732.63477 283.9
[M+K]+ 753.56411 288.5
[M+H-H2O]+ 697.59821 281.7
[M+HCOO]- 759.59915 280.1
[M+CH3COO]- 773.61480 279.8
[M+Na-2H]- 735.57562 261.7
[M]+ 714.60040 280.8
[M]- 714.60150 280.8
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.