CID 102082929

(2s,3r,4s,5s,6r)-2-[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)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
C46H64O6
SMILES
CC1=C(C(CC=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/CC(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)/C
InChI
InChI=1S/C46H64O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-29,40-44,47-50H,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1
InChIKey
SAMDWZZPFXLYCV-GUYCTAOJSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)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

712.4703 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.47758 245.4
[M+Na]+ 735.45952 255.9
[M-H]- 711.46302 247.5
[M+NH4]+ 730.50412 252.1
[M+K]+ 751.43346 256.2
[M+H-H2O]+ 695.46756 245.7
[M+HCOO]- 757.46850 258.6
[M+CH3COO]- 771.48415 278.6
[M+Na-2H]- 733.44497 233.2
[M]+ 712.46975 242.5
[M]- 712.47085 242.5
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.