CID 71732146

Ppi-1011

Structural Information

Molecular Formula
C49H82O5S2
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCC[C@@H]1CCSS1)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H82O5S2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-40-49(51)54-46(45-53-48(50)39-36-35-38-47-41-43-55-56-47)44-52-42-37-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,46-47H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-45H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t46-,47-/m1/s1
InChIKey
NGVYBCPIILDCHJ-QNPQWMQQSA-N
Compound name
[(2R)-1-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]-3-hexadecoxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

814.56036 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.56764 312.1
[M+Na]+ 837.54958 317.6
[M-H]- 813.55308 292.5
[M+NH4]+ 832.59418 316.1
[M+K]+ 853.52352 320.4
[M+H-H2O]+ 797.55762 312.5
[M+HCOO]- 859.55856 316.8
[M+CH3COO]- 873.57421 292.8
[M+Na-2H]- 835.53503 290.3
[M]+ 814.55981 313.9
[M]- 814.56091 313.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe