CID 163202355

[(1s,6s,7r,13s,14r,15r)-9-hydroperoxy-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

Structural Information

Molecular Formula
C35H46O11
SMILES
CCCCCCCC(=O)O[C@@]12[C@@H]([C@H]([C@@]3(C4C=C(C(=O)[C@]4([C@@H](C(=C(C3C1C2(C)C)OO)CO)O)O)C)O)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C35H46O11/c1-6-7-8-9-13-16-24(37)45-35-27(32(35,4)5)25-26(46-43)22(18-36)29(39)34(42)23(17-19(2)28(34)38)33(25,41)20(3)30(35)44-31(40)21-14-11-10-12-15-21/h10-12,14-15,17,20,23,25,27,29-30,36,39,41-43H,6-9,13,16,18H2,1-5H3/t20-,23?,25?,27?,29-,30-,33+,34-,35-/m1/s1
InChIKey
OJAZBYQKNGOKDN-XATJBTMKSA-N
Compound name
[(1S,6S,7R,13S,14R,15R)-9-hydroperoxy-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.304 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.31128 238.1
[M+Na]+ 665.29322 242.7
[M-H]- 641.29672 241.1
[M+NH4]+ 660.33782 243.7
[M+K]+ 681.26716 244.2
[M+H-H2O]+ 625.30126 237.4
[M+HCOO]- 687.30220 239.5
[M+CH3COO]- 701.31785 259.9
[M+Na-2H]- 663.27867 236.3
[M]+ 642.30345 247.4
[M]- 642.30455 247.4
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.