CID 168265275

Euphodendriane b

Structural Information

Molecular Formula
C29H34O7
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@H]4[C@@H](C(=C3)C)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H34O7/c1-14-12-19-21(22(14)31)23(32)15(2)13-20-24-27(5,6)29(24,36-17(4)30)25(16(3)28(19,20)34)35-26(33)18-10-8-7-9-11-18/h7-13,16,19-21,23-25,32,34H,1-6H3/t16-,19-,20+,21-,23-,24-,25-,28+,29-/m1/s1
InChIKey
OFSRLXKODJVSEO-UTUPWLJESA-N
Compound name
[(1R,2R,6S,7S,10S,11R,13S,14R,15R)-13-acetyloxy-1,7-dihydroxy-4,8,12,12,15-pentamethyl-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

494.23044 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.23772 209.0
[M+Na]+ 517.21966 217.3
[M-H]- 493.22316 216.9
[M+NH4]+ 512.26426 220.5
[M+K]+ 533.19360 216.6
[M+H-H2O]+ 477.22770 206.9
[M+HCOO]- 539.22864 216.9
[M+CH3COO]- 553.24429 240.8
[M+Na-2H]- 515.20511 207.2
[M]+ 494.22989 214.4
[M]- 494.23099 214.4
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.