CID 71712508

Chembl2375487

Structural Information

Molecular Formula
C37H46O8
SMILES
CC/C=C\C/C=C\CCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=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
InChI
InChI=1S/C37H46O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h7-8,10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6,9,15,18,21-22H2,1-5H3/b8-7-,11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1
InChIKey
HCPYBGDUUHWAPM-SKMAVYCASA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-[(4Z,7Z)-deca-4,7-dienoyl]oxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-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

2
References

0
Patents

618.3193 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.32658 239.8
[M+Na]+ 641.30852 244.8
[M-H]- 617.31202 244.6
[M+NH4]+ 636.35312 247.3
[M+K]+ 657.28246 242.7
[M+H-H2O]+ 601.31656 237.4
[M+HCOO]- 663.31750 243.7
[M+CH3COO]- 677.33315 257.2
[M+Na-2H]- 639.29397 236.6
[M]+ 618.31875 246.1
[M]- 618.31985 246.1
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.