CID 86576257

(1r,2r,4s,5s,6r,7r,8r,9s,10s,11r,15s,16s,17r)-4,8,13,17-tetramethyl-16-phenylmethoxy-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecane-5,6,7,8,9-pentol

Structural Information

Molecular Formula
C29H40O9
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1O)O)O)(C)O)O)OC(O4)(O5)C)C(=C)C)OCC6=CC=CC=C6)C
InChI
InChI=1S/C29H40O9/c1-14(2)28-22(35-13-17-10-8-7-9-11-17)16(4)29-18-12-15(3)20(30)27(18,34)24(32)25(5,33)21(31)19(29)23(28)36-26(6,37-28)38-29/h7-11,15-16,18-24,30-34H,1,12-13H2,2-6H3/t15-,16+,18+,19-,20-,21-,22-,23+,24+,25+,26?,27+,28-,29-/m0/s1
InChIKey
BXZBQLWAZKFWKG-VOTJACQKSA-N
Compound name
(1R,2R,4S,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-4,8,13,17-tetramethyl-16-phenylmethoxy-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecane-5,6,7,8,9-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.2672 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27448 220.7
[M+Na]+ 555.25642 226.7
[M-H]- 531.25992 225.0
[M+NH4]+ 550.30102 235.8
[M+K]+ 571.23036 225.4
[M+H-H2O]+ 515.26446 217.4
[M+HCOO]- 577.26540 217.5
[M+CH3COO]- 591.28105 225.9
[M+Na-2H]- 553.24187 221.2
[M]+ 532.26665 222.0
[M]- 532.26775 222.0
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.