CID 86576232

[(1r,2r,5s,6r,7r,8r,9s,10s,11r,15s,16s,17r)-6,8,9-trihydroxy-4,8,13,17-tetramethyl-7,16-bis(phenylmethoxy)-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-yl] acetate

Structural Information

Molecular Formula
C38H46O10
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)OCC6=CC=CC=C6)O)OC(=O)C)C)OC(O3)(O2)C)C(=C)C)OCC7=CC=CC=C7
InChI
InChI=1S/C38H46O10/c1-21(2)37-31(43-19-25-14-10-8-11-15-25)23(4)38-27-18-22(3)30(45-24(5)39)36(27,42)33(44-20-26-16-12-9-13-17-26)34(6,41)29(40)28(38)32(37)46-35(7,47-37)48-38/h8-18,23,27-33,40-42H,1,19-20H2,2-7H3/t23-,27-,28+,29+,30+,31+,32-,33-,34-,35?,36-,37+,38+/m1/s1
InChIKey
XAAMCVUMPGTZTN-LTGKBGEVSA-N
Compound name
[(1R,2R,5S,6R,7R,8R,9S,10S,11R,15S,16S,17R)-6,8,9-trihydroxy-4,8,13,17-tetramethyl-7,16-bis(phenylmethoxy)-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.3091 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.31638 249.7
[M+Na]+ 685.29832 254.4
[M-H]- 661.30182 258.6
[M+NH4]+ 680.34292 260.2
[M+K]+ 701.27226 255.4
[M+H-H2O]+ 645.30636 243.3
[M+HCOO]- 707.30730 248.4
[M+CH3COO]- 721.32295 253.5
[M+Na-2H]- 683.28377 248.0
[M]+ 662.30855 255.1
[M]- 662.30965 255.1
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.