CID 163008921

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxyoxane-3,4,5-triol

Structural Information

Molecular Formula
C46H66O6
SMILES
CC(=CCC/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]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)C
InChI
InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-21,23-31,41-45,47-50H,13,22,32-33H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1
InChIKey
QSAWSYZDZFHUNP-YPULEXTCSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.48596 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.49324 251.5
[M+Na]+ 737.47518 262.1
[M-H]- 713.47868 255.2
[M+NH4]+ 732.51978 260.8
[M+K]+ 753.44912 265.1
[M+H-H2O]+ 697.48322 251.7
[M+HCOO]- 759.48416 256.1
[M+CH3COO]- 773.49981 278.2
[M+Na-2H]- 735.46063 239.6
[M]+ 714.48541 248.7
[M]- 714.48651 248.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.