CID 165413986

[(1s,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13s,15r)-8,10,12-triacetoxy-9-benzoyloxy-6,15-dihydroxy-9-isopropenyl-3,7,13-trimethyl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-2-yl] benzoate

Structural Information

Molecular Formula
C40H46O13
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1OC(=O)C5=CC=CC=C5)O4)O)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)O
InChI
InChI=1S/C40H46O13/c1-20(2)39(52-35(45)27-17-13-10-14-18-27)31(48-23(5)41)22(4)38(47)28-19-21(3)30(51-34(44)26-15-11-9-12-16-26)40(28)36(46)37(8,53-40)32(49-24(6)42)29(38)33(39)50-25(7)43/h9-18,21-22,28-33,36,46-47H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39-,40+/m0/s1
InChIKey
RBYPWCBCVMQLPF-OCTBZWLUSA-N
Compound name
[(1S,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13S,15R)-8,10,12-triacetyloxy-9-benzoyloxy-6,15-dihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.2938 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.30108 273.0
[M+Na]+ 757.28302 238.9
[M-H]- 733.28652 242.2
[M+NH4]+ 752.32762 275.1
[M+K]+ 773.25696 278.4
[M+H-H2O]+ 717.29106 268.8
[M+HCOO]- 779.29200 244.0
[M+CH3COO]- 793.30765 275.5
[M+Na-2H]- 755.26847 256.0
[M]+ 734.29325 254.0
[M]- 734.29435 254.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.