CID 101719744

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

Structural Information

Molecular Formula
C47H72O7
SMILES
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)\CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C)\C)/CCCC(C)(C)OC
InChI
InChI=1S/C47H72O7/c1-35(22-14-24-37(3)26-16-28-39(5)30-18-32-46(7,8)52-11)20-12-13-21-36(2)23-15-25-38(4)27-17-29-40(6)31-19-33-47(9,10)54-45-44(51)43(50)42(49)41(34-48)53-45/h12-17,20-29,41-45,48-51H,18-19,30-34H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,35-20+,36-21+,37-24+,38-25+,39-28+,40-29+/t41-,42-,43+,44-,45+/m1/s1
InChIKey
HYLHXXFZWPOZPL-OAOAFOETSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.52783 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.53511 256.4
[M+Na]+ 771.51705 264.4
[M-H]- 747.52055 259.8
[M+NH4]+ 766.56165 265.6
[M+K]+ 787.49099 269.5
[M+H-H2O]+ 731.52509 254.3
[M+HCOO]- 793.52603 262.1
[M+CH3COO]- 807.54168 284.5
[M+Na-2H]- 769.50250 242.8
[M]+ 748.52728 256.2
[M]- 748.52838 256.2
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.