CID 101534475

[(2r,3s,4s,5r,6s)-6-[(6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

Structural Information

Molecular Formula
C62H96O8
SMILES
CCCCCCCCCCCCCCCC(=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(=O)CCC2(C)C)C)/C)/C)/C)O)O)O
InChI
InChI=1S/C62H96O8/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-40-56(64)68-46-55-57(65)58(66)59(67)60(69-55)70-62(10,11)44-30-39-50(5)37-28-36-49(4)35-27-33-47(2)31-25-26-32-48(3)34-29-38-51(6)41-42-53-52(7)54(63)43-45-61(53,8)9/h25-29,31-38,41-42,55,57-60,65-67H,12-24,30,39-40,43-46H2,1-11H3/b26-25+,33-27+,34-29+,36-28+,42-41+,47-31+,48-32+,49-35+,50-37+,51-38+/t55-,57-,58+,59-,60+/m1/s1
InChIKey
DNFXHSRZMFFRBA-KPWCSVCNSA-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-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

968.7105 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.71778 302.0
[M+Na]+ 991.69972 310.4
[M-H]- 967.70322 302.6
[M+NH4]+ 986.74432 314.2
[M+K]+ 1007.6737 317.9
[M+H-H2O]+ 951.70776 302.7
[M+HCOO]- 1013.7087 309.0
[M+CH3COO]- 1027.7244 328.4
[M+Na-2H]- 989.68517 284.5
[M]+ 968.70995 303.1
[M]- 968.71105 303.1
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.