CID 163053708

[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl] (2e,4e,6e,8e,10e,12e,14e,18e)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,18,22-nonaenoate

Structural Information

Molecular Formula
C41H60O8
SMILES
CC(C)CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)O)O)O
InChI
InChI=1S/C41H60O8/c1-28(2)16-12-19-32(7)22-13-20-30(5)17-10-11-18-31(6)21-14-23-33(8)24-15-25-34(9)40(46)49-41-39(45)38(44)37(43)35(48-41)27-47-36(42)26-29(3)4/h10-11,14-18,21-25,29,35,37-39,41,43-45H,12-13,19-20,26-27H2,1-9H3/b11-10+,21-14+,24-15+,30-17+,31-18+,32-22+,33-23+,34-25+/t35-,37-,38+,39-,41+/m1/s1
InChIKey
DESMTXYDFVNXDC-JFQCTCNVSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,18,22-nonaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.42883 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.43611 252.1
[M+Na]+ 703.41805 263.3
[M-H]- 679.42155 257.8
[M+NH4]+ 698.46265 266.0
[M+K]+ 719.39199 264.7
[M+H-H2O]+ 663.42609 256.8
[M+HCOO]- 725.42703 252.8
[M+CH3COO]- 739.44268 274.1
[M+Na-2H]- 701.40350 241.5
[M]+ 680.42828 250.2
[M]- 680.42938 250.2
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.