CID 6436234

71906-58-6

Structural Information

Molecular Formula
C32H42O8
SMILES
CCC/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@@H]2[C@@H]4[C@]1(C4(C)C)OC(=O)C)COC(=O)C)C)O)C
InChI
InChI=1S/C32H42O8/c1-8-9-10-11-12-13-26(35)39-29-19(3)31(37)24-14-18(2)27(36)23(24)15-22(17-38-20(4)33)16-25(31)28-30(6,7)32(28,29)40-21(5)34/h10-14,16,19,23-25,28-29,37H,8-9,15,17H2,1-7H3/b11-10+,13-12+/t19-,23-,24+,25+,28-,29-,31+,32-/m0/s1
InChIKey
AQNPLFNMZANJHM-PSFOSTQTSA-N
Compound name
[(1S,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2E,4E)-octa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.28796 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.29524 222.1
[M+Na]+ 577.27718 228.0
[M-H]- 553.28068 226.8
[M+NH4]+ 572.32178 231.9
[M+K]+ 593.25112 226.3
[M+H-H2O]+ 537.28522 221.2
[M+HCOO]- 599.28616 228.6
[M+CH3COO]- 613.30181 251.5
[M+Na-2H]- 575.26263 218.2
[M]+ 554.28741 230.5
[M]- 554.28851 230.5
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.