CID 101534476

[(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 hexadecanoate

Structural Information

Molecular Formula
C62H94O7
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=CC(=C2C)C)C)/C)/C)/C)O)O)O
InChI
InChI=1S/C62H94O7/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-40-57(63)67-46-56-58(64)59(65)60(66)61(68-56)69-62(10,11)45-30-39-50(5)37-28-36-49(4)35-27-33-47(2)31-25-26-32-48(3)34-29-38-51(6)41-44-55-53(8)43-42-52(7)54(55)9/h25-29,31-38,41-44,56,58-61,64-66H,12-24,30,39-40,45-46H2,1-11H3/b26-25+,33-27+,34-29+,36-28+,44-41+,47-31+,48-32+,49-35+,50-37+,51-38+/t56-,58-,59+,60-,61+/m1/s1
InChIKey
AZBHMZGIIDIQSU-YYDSAQNNSA-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 hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

950.69995 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.70723 295.3
[M+Na]+ 973.68917 304.3
[M-H]- 949.69267 294.1
[M+NH4]+ 968.73377 306.2
[M+K]+ 989.66311 311.2
[M+H-H2O]+ 933.69721 296.2
[M+HCOO]- 995.69815 302.3
[M+CH3COO]- 1009.7138 326.7
[M+Na-2H]- 971.67462 278.3
[M]+ 950.69940 296.0
[M]- 950.70050 296.0
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.