CID 131841491

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

Structural Information

Molecular Formula
C46H66O7
SMILES
C[C@H]1[C@H]([C@H]([C@@H](C(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/C2=C(CC(CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
InChI
InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38?,40?,41+,42+,43-,44?/m0/s1
InChIKey
MUCOHWBULSBLLZ-YSJZYNPVSA-N
Compound name
(3S,4R,5S,6S)-2-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-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-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

730.48083 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 263.6
[M+Na]+ 753.47005 265.9
[M+NH4]+ 748.51465 261.1
[M+K]+ 769.44399 263.3
[M-H]- 729.47355 261.7
[M+Na-2H]- 751.45550 264.8
[M]+ 730.48028 262.8
[M]- 730.48138 262.8
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.