CID 162980993

(2s,3r,4r,5r,6s)-2-[(3s,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-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@@H](O1)O[C@@H](/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)/C=C/CC(C)(C)O)/C)/C)/C)C(C)(C)O)O)O)O
InChI
InChI=1S/C46H66O7/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-45(8,9)50)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-40(46(10,11)51)53-44-43(49)42(48)41(47)39(7)52-44/h12-31,39-44,47-51H,32H2,1-11H3/b13-12+,21-14+,22-15+,25-16+,26-17+,29-18+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42+,43+,44-/m0/s1
InChIKey
LIHYAHCZKCBCHN-XOLSPTSOSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.48083 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 245.7
[M+Na]+ 753.47005 254.4
[M-H]- 729.47355 252.0
[M+NH4]+ 748.51465 254.8
[M+K]+ 769.44399 258.9
[M+H-H2O]+ 713.47809 243.2
[M+HCOO]- 775.47903 249.5
[M+CH3COO]- 789.49468 278.5
[M+Na-2H]- 751.45550 233.6
[M]+ 730.48028 244.0
[M]- 730.48138 244.0
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.