CID 162900514

[(2r,3s,4s,5r,6s)-6-[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl tridecanoate

Structural Information

Molecular Formula
C59H88O7
SMILES
CCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C=CC(=C2C)C)C)/C)/C)/C)O)O)O
InChI
InChI=1S/C59H88O7/c1-12-13-14-15-16-17-18-19-20-21-37-54(60)64-43-53-55(61)56(62)57(63)58(65-53)66-59(10,11)42-27-36-47(5)34-25-33-46(4)32-24-30-44(2)28-22-23-29-45(3)31-26-35-48(6)38-41-52-50(8)40-39-49(7)51(52)9/h22-26,28-35,38-41,53,55-58,61-63H,12-21,27,36-37,42-43H2,1-11H3/b23-22+,30-24+,31-26+,33-25+,41-38+,44-28+,45-29+,46-32+,47-34+,48-35+/t53-,55-,56+,57-,58+/m1/s1
InChIKey
SBGPMHBQUNCVME-FCGFQEOPSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

908.653 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.66028 287.0
[M+Na]+ 931.64222 296.5
[M-H]- 907.64572 286.9
[M+NH4]+ 926.68682 297.9
[M+K]+ 947.61616 302.2
[M+H-H2O]+ 891.65026 288.1
[M+HCOO]- 953.65120 295.1
[M+CH3COO]- 967.66685 319.2
[M+Na-2H]- 929.62767 271.0
[M]+ 908.65245 287.3
[M]- 908.65355 287.3
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.