CID 6441070

55319-39-6

Structural Information

Molecular Formula
C36H36O10
SMILES
C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C8=CC=CC=C8
InChI
InChI=1S/C36H36O10/c1-19(2)34-28(42-25(38)16-15-22-11-7-5-8-12-22)21(4)35-24-17-20(3)27(39)33(24,41)31(40)32(18-37)29(43-32)26(35)30(34)44-36(45-34,46-35)23-13-9-6-10-14-23/h5-17,21,24,26,28-31,37,40-41H,1,18H2,2-4H3/b16-15+/t21-,24-,26+,28-,29+,30-,31-,32+,33-,34+,35-,36-/m1/s1
InChIKey
OTTFLYUONKAFGT-NXHJWBCESA-N
Compound name
[(1S,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

83
Patents

628.23083 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.23811 233.2
[M+Na]+ 651.22005 241.7
[M+NH4]+ 646.26465 243.4
[M+K]+ 667.19399 235.5
[M-H]- 627.22355 245.1
[M+Na-2H]- 649.20550 235.8
[M]+ 628.23028 239.6
[M]- 628.23138 239.6
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

patents stripe