CID 163057280

(2r,3r,4r,5r,6s)-2-[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C46H66O6
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC(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/C2=C(CC(CC2(C)C)O)C)/C)/C)/C)O)O)O
InChI
InChI=1S/C46H66O6/c1-32(18-12-13-19-33(2)21-16-25-36(5)27-28-40-37(6)30-39(47)31-45(40,8)9)20-14-22-34(3)23-15-24-35(4)26-17-29-46(10,11)52-44-43(50)42(49)41(48)38(7)51-44/h12-28,38-39,41-44,47-50H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-,39?,41-,42+,43+,44+/m0/s1
InChIKey
OSSWTAMSLURNPU-DOZIFYCASA-N
Compound name
(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.48596 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.49324 249.8
[M+Na]+ 737.47518 259.8
[M-H]- 713.47868 252.4
[M+NH4]+ 732.51978 256.6
[M+K]+ 753.44912 261.0
[M+H-H2O]+ 697.48322 249.9
[M+HCOO]- 759.48416 263.2
[M+CH3COO]- 773.49981 280.6
[M+Na-2H]- 735.46063 237.1
[M]+ 714.48541 246.7
[M]- 714.48651 246.7
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.