CID 168265159

Crotignoid k

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]4CC(=C3)CO)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C29H34O7/c1-15-11-21-20(23(15)32)12-18(14-30)13-22-24-27(4,5)29(24,36-17(3)31)25(16(2)28(21,22)34)35-26(33)19-9-7-6-8-10-19/h6-11,13,16,20-22,24-25,30,34H,12,14H2,1-5H3/t16-,20-,21-,22+,24-,25-,28+,29-/m1/s1
InChIKey
LUYGWLRBHFEQPZ-BXGKNEOFSA-N
Compound name
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-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

1
References

0
Patents

494.23044 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.23772 210.3
[M+Na]+ 517.21966 217.9
[M-H]- 493.22316 217.9
[M+NH4]+ 512.26426 221.5
[M+K]+ 533.19360 217.0
[M+H-H2O]+ 477.22770 207.8
[M+HCOO]- 539.22864 218.2
[M+CH3COO]- 553.24429 239.5
[M+Na-2H]- 515.20511 208.8
[M]+ 494.22989 215.3
[M]- 494.23099 215.3
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.