CID 16747780

[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-[(2s)-2-[6-[(1s,5s)-4-oxo-5-[(z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoyloxy]-3-[8-[(1s,5s)-4-oxo-5-[(z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]propoxy]oxan-2-yl]methyl 8-[(1s,5s)-4-oxo-5-[(z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate

Structural Information

Molecular Formula
C61H92O14
SMILES
CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H](COC(=O)CCCCCCC[C@H]3C=CC(=O)[C@H]3C/C=C\CC)OC(=O)CCCCC[C@H]4C=CC(=O)[C@H]4C/C=C\CC)O)O)O
InChI
InChI=1S/C61H92O14/c1-4-7-17-29-48-44(35-38-51(48)62)26-20-12-10-14-23-32-55(65)71-41-47(74-57(67)34-25-16-22-28-46-37-40-53(64)50(46)31-19-9-6-3)42-73-61-60(70)59(69)58(68)54(75-61)43-72-56(66)33-24-15-11-13-21-27-45-36-39-52(63)49(45)30-18-8-5-2/h7-9,17-19,35-40,44-50,54,58-61,68-70H,4-6,10-16,20-34,41-43H2,1-3H3/b17-7-,18-8-,19-9-/t44-,45-,46-,47+,48-,49-,50-,54+,58-,59-,60+,61+/m0/s1
InChIKey
XIDQMQJGTGDFQK-VCLRQILYSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-[6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoyloxy]-3-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]propoxy]oxan-2-yl]methyl 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.6487 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.6560 323.1
[M+Na]+ 1071.6379 333.3
[M-H]- 1047.6414 322.1
[M+NH4]+ 1066.6825 335.4
[M+K]+ 1087.6119 331.6
[M+H-H2O]+ 1031.6460 327.7
[M+HCOO]- 1093.6469 338.4
[M+CH3COO]- 1107.6626 334.3
[M+Na-2H]- 1069.6234 329.4
[M]+ 1048.6482 326.9
[M]- 1048.6492 326.9
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.