CID 102583562

[(2s)-1-[(9z,11e)-12-[(1z,3z)-hexa-1,3-dienoxy]dodeca-9,11-dienoyl]oxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9z,12z,15z)-octadeca-9,12,15-trienoate

Structural Information

Molecular Formula
C51H82O16
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCC/C=C\C=C\O/C=C\C=C/CC
InChI
InChI=1S/C51H82O16/c1-3-5-7-9-10-11-12-13-14-15-16-18-22-25-28-32-43(54)65-39(36-62-42(53)31-27-24-21-19-17-20-23-26-30-34-61-33-29-8-6-4-2)37-63-50-49(60)47(58)45(56)41(67-50)38-64-51-48(59)46(57)44(55)40(35-52)66-51/h5-8,10-11,13-14,23,26,29-30,33-34,39-41,44-52,55-60H,3-4,9,12,15-22,24-25,27-28,31-32,35-38H2,1-2H3/b7-5-,8-6-,11-10-,14-13-,26-23-,33-29-,34-30+/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
InChIKey
SSSOQCOUWWCQSF-AHDWEONGSA-N
Compound name
[(2S)-1-[(9Z,11E)-12-[(1Z,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

950.5603 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.56758 306.4
[M+Na]+ 973.54952 306.0
[M-H]- 949.55302 305.2
[M+NH4]+ 968.59412 308.2
[M+K]+ 989.52346 307.6
[M+H-H2O]+ 933.55756 305.7
[M+HCOO]- 995.55850 317.7
[M+CH3COO]- 1009.5742 313.5
[M+Na-2H]- 971.53497 318.2
[M]+ 950.55975 304.7
[M]- 950.56085 304.7
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.