CID 86576231

(1r,2r,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]octadec-3-ene-5,6,7,8,9-pentol

Structural Information

Molecular Formula
C29H38O9
SMILES
C[C@@H]1[C@@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C([C@@H]([C@]5([C@@H]([C@]([C@H]4O)(C)O)O)O)O)C)OC(O3)(O2)C)C(=C)C)OCC6=CC=CC=C6
InChI
InChI=1S/C29H38O9/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/h7-12,16,18-24,30-34H,1,13H2,2-6H3/t16-,18-,19+,20+,21+,22+,23-,24-,25-,26?,27-,28+,29+/m1/s1
InChIKey
YGZNKMOMQYCEHM-FHYHQOLISA-N
Compound name
(1R,2R,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]octadec-3-ene-5,6,7,8,9-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.2516 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.25888 220.3
[M+Na]+ 553.24082 227.2
[M-H]- 529.24432 225.1
[M+NH4]+ 548.28542 235.6
[M+K]+ 569.21476 226.0
[M+H-H2O]+ 513.24886 216.8
[M+HCOO]- 575.24980 218.5
[M+CH3COO]- 589.26545 226.0
[M+Na-2H]- 551.22627 221.5
[M]+ 530.25105 222.9
[M]- 530.25215 222.9
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.