CID 163057276

(2r,3r,4r,5r,6s)-2-[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-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
C46H66O5
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(CCCC2(C)C)C)/C)/C)/C)O)O)O
InChI
InChI=1S/C46H66O5/c1-33(19-12-13-20-34(2)22-16-26-37(5)29-30-40-38(6)28-18-31-45(40,8)9)21-14-23-35(3)24-15-25-36(4)27-17-32-46(10,11)51-44-43(49)42(48)41(47)39(7)50-44/h12-17,19-27,29-30,39,41-44,47-49H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,41-,42+,43+,44+/m0/s1
InChIKey
QLXWCCHBGNMCPE-LGXHBDGYSA-N
Compound name
(2R,3R,4R,5R,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-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

698.491 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.49828 248.9
[M+Na]+ 721.48022 260.7
[M-H]- 697.48372 250.9
[M+NH4]+ 716.52482 257.1
[M+K]+ 737.45416 261.4
[M+H-H2O]+ 681.48826 250.2
[M+HCOO]- 743.48920 263.9
[M+CH3COO]- 757.50485 278.7
[M+Na-2H]- 719.46567 237.3
[M]+ 698.49045 246.9
[M]- 698.49155 246.9
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.