CID 163057287

[(2r,3s,4s,5r)-3,4,5-trihydroxy-6-[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-3-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl hexadecanoate

Structural Information

Molecular Formula
C62H96O9
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(C)(C)C(/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C)/C)O)O)O)O
InChI
InChI=1S/C62H96O9/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-38-56(65)69-45-54-57(66)58(67)59(68)60(70-54)71-62(10,11)55(64)42-40-50(6)37-29-35-48(4)34-27-32-46(2)30-25-26-31-47(3)33-28-36-49(5)39-41-53-51(7)43-52(63)44-61(53,8)9/h25-37,39-42,52,54-55,57-60,63-64,66-68H,12-24,38,43-45H2,1-11H3/b26-25+,32-27+,33-28+,35-29+,41-39+,42-40+,46-30+,47-31+,48-34+,49-36+,50-37+/t52?,54-,55?,57-,58+,59-,60?/m1/s1
InChIKey
XFJXWDFEQIWBOA-WJCLDRNYSA-N
Compound name
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.70544 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.71272 297.8
[M+Na]+ 1007.6947 304.0
[M-H]- 983.69816 299.5
[M+NH4]+ 1002.7393 307.6
[M+K]+ 1023.6686 312.2
[M+H-H2O]+ 967.70270 296.9
[M+HCOO]- 1029.7036 299.0
[M+CH3COO]- 1043.7193 327.1
[M+Na-2H]- 1005.6801 279.6
[M]+ 984.70489 297.4
[M]- 984.70599 297.4
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.