CID 71712661

Chembl2375490

Structural Information

Molecular Formula
C35H46O10
SMILES
CCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3[C@H](C(=C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO)OO
InChI
InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1
InChIKey
JEJIRRUCWWRJQY-PUZDGFOXSA-N
Compound name
[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

626.3091 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.31638 237.0
[M+Na]+ 649.29832 241.8
[M-H]- 625.30182 241.1
[M+NH4]+ 644.34292 243.7
[M+K]+ 665.27226 242.5
[M+H-H2O]+ 609.30636 235.6
[M+HCOO]- 671.30730 239.9
[M+CH3COO]- 685.32295 258.0
[M+Na-2H]- 647.28377 235.2
[M]+ 626.30855 246.0
[M]- 626.30965 246.0
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.