CID 163057307

(2s,3r,4s,5s,6r)-2-[(3s,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C46H62O7
SMILES
CC1=C(C(=C(C=C1)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@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C)/C)C
InChI
InChI=1S/C46H62O7/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-28-39-37(7)27-26-36(6)38(39)8)18-13-20-33(3)21-15-23-35(5)25-29-41(48)46(9,10)53-45-44(51)43(50)42(49)40(30-47)52-45/h11-29,40-45,47-51H,30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,28-24+,29-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t40-,41+,42-,43+,44-,45+/m1/s1
InChIKey
UHUTZRAVSUSRQE-SXKSDAIHSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.4495 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.45678 243.3
[M+Na]+ 749.43872 252.7
[M-H]- 725.44222 246.8
[M+NH4]+ 744.48332 249.7
[M+K]+ 765.41266 253.4
[M+H-H2O]+ 709.44676 243.1
[M+HCOO]- 771.44770 253.1
[M+CH3COO]- 785.46335 281.5
[M+Na-2H]- 747.42417 230.8
[M]+ 726.44895 239.7
[M]- 726.45005 239.7
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.