CID 86576409

(acetoxy-benzyloxy-hydroxy-isopropenyl-tetramethyl-phenyl-[?]yl) acetate

Structural Information

Molecular Formula
C39H46O10
SMILES
C[C@H]1C[C@]2([C@@]34[C@@H]([C@H]5[C@]([C@@H]([C@@H]3[C@@H]([C@@]6([C@H]([C@@]2([C@H]1OC(=O)C)O6)OCC7=CC=CC=C7)C)OC(=O)C)OC(O5)(O4)C8=CC=CC=C8)(C(=C)C)O)C)C
InChI
InChI=1S/C39H46O10/c1-21(2)36(42)30-23(4)37-28(32(36)47-39(46-30,49-37)27-17-13-10-14-18-27)31(45-25(6)41)35(8)33(43-20-26-15-11-9-12-16-26)38(48-35)29(44-24(5)40)22(3)19-34(37,38)7/h9-18,22-23,28-33,42H,1,19-20H2,2-8H3/t22-,23+,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38+,39?/m0/s1
InChIKey
RSUVUPXZVFJVOX-FKDBVGPMSA-N
Compound name
[(1R,2S,4S,5S,6R,8R,9S,10R,11R,15S,16R,18S,19R)-9-acetyloxy-18-hydroxy-2,4,8,16-tetramethyl-13-phenyl-19-phenylmethoxy-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.3091 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.31638 255.9
[M+Na]+ 697.29832 257.5
[M-H]- 673.30182 261.1
[M+NH4]+ 692.34292 262.3
[M+K]+ 713.27226 259.8
[M+H-H2O]+ 657.30636 241.9
[M+HCOO]- 719.30730 245.6
[M+CH3COO]- 733.32295 256.5
[M+Na-2H]- 695.28377 256.3
[M]+ 674.30855 270.5
[M]- 674.30965 270.5
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.