CID 101921511

1'-(beta-glucopyranosyloxy) di-o-demethylspirilloxan thin

Structural Information

Molecular Formula
C46H66O7
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)\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/CC(C)(C)O
InChI
InChI=1S/C46H66O7/c1-34(21-13-23-36(3)25-15-27-38(5)29-17-31-45(7,8)51)19-11-12-20-35(2)22-14-24-37(4)26-16-28-39(6)30-18-32-46(9,10)53-44-43(50)42(49)41(48)40(33-47)52-44/h11-30,40-44,47-51H,31-33H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,30-18+,34-19+,35-20+,36-23+,37-24+,38-27+,39-28+/t40-,41-,42+,43-,44+/m1/s1
InChIKey
UMLDVSWNTGHKOL-YNQBKWTOSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.48083 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 246.9
[M+Na]+ 753.47005 255.1
[M-H]- 729.47355 251.8
[M+NH4]+ 748.51465 254.4
[M+K]+ 769.44399 259.0
[M+H-H2O]+ 713.47809 243.8
[M+HCOO]- 775.47903 253.0
[M+CH3COO]- 789.49468 277.8
[M+Na-2H]- 751.45550 234.0
[M]+ 730.48028 244.9
[M]- 730.48138 244.9
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.