CID 102419651

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

Structural Information

Molecular Formula
C63H96O14
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)CCCCCCC[C@H]4C=CC(=O)[C@H]4C/C=C\CC)O)O)O
InChI
InChI=1S/C63H96O14/c1-4-7-19-31-50-46(37-40-53(50)64)28-22-13-10-16-25-34-57(67)73-43-49(76-59(69)36-27-18-12-15-24-30-48-39-42-55(66)52(48)33-21-9-6-3)44-75-63-62(72)61(71)60(70)56(77-63)45-74-58(68)35-26-17-11-14-23-29-47-38-41-54(65)51(47)32-20-8-5-2/h7-9,19-21,37-42,46-52,56,60-63,70-72H,4-6,10-18,22-36,43-45H2,1-3H3/b19-7-,20-8-,21-9-/t46-,47-,48-,49+,50-,51-,52-,56+,60-,61-,62+,63+/m0/s1
InChIKey
ULBOSABOHWSJPB-XNMUGRSBSA-N
Compound name
[(2R,3R,4S,5R,6R)-6-[(2S)-2,3-bis[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]propoxy]-3,4,5-trihydroxyoxan-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

1076.68 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.6873 328.7
[M+Na]+ 1099.6692 338.6
[M-H]- 1075.6727 327.0
[M+NH4]+ 1094.7138 340.9
[M+K]+ 1115.6432 337.6
[M+H-H2O]+ 1059.6773 333.1
[M+HCOO]- 1121.6782 343.2
[M+CH3COO]- 1135.6939 338.8
[M+Na-2H]- 1097.6547 334.8
[M]+ 1076.6795 332.9
[M]- 1076.6805 332.9
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.