CID 171120435

Linolipin b

Structural Information

Molecular Formula
C45H70O12
SMILES
CC/C=C\C=C/O/C=C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C=C\O/C=C\C=C/CC
InChI
InChI=1S/C45H70O12/c1-3-5-7-25-31-52-33-27-21-17-13-9-11-15-19-23-29-40(47)54-36-38(37-55-45-44(51)43(50)42(49)39(35-46)57-45)56-41(48)30-24-20-16-12-10-14-18-22-28-34-53-32-26-8-6-4-2/h5-8,17-18,21-22,25-28,31-34,38-39,42-46,49-51H,3-4,9-16,19-20,23-24,29-30,35-37H2,1-2H3/b7-5-,8-6-,21-17-,22-18-,31-25-,32-26-,33-27+,34-28+/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
REOZPGVUASKMLT-YAEXVQBPSA-N
Compound name
[(2S)-2-[(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-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,11E)-12-[(1Z,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

802.48676 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.49404 283.7
[M+Na]+ 825.47598 287.5
[M-H]- 801.47948 280.4
[M+NH4]+ 820.52058 288.2
[M+K]+ 841.44992 287.2
[M+H-H2O]+ 785.48402 283.7
[M+HCOO]- 847.48496 294.0
[M+CH3COO]- 861.50061 287.5
[M+Na-2H]- 823.46143 264.1
[M]+ 802.48621 281.3
[M]- 802.48731 281.3
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

No patent data available for this compound.