CID 168265268

[(1r,2r,11s,12r,14s,15r,16r)-14-acetoxy-1-hydroxy-4,9,13,13,16-pentamethyl-5-oxo-15-pentacyclo[9.5.0.02,6.06,8.012,14]hexadeca-3,9-dienyl] benzoate

Structural Information

Molecular Formula
C30H34O6
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)C45CC5C(=C3)C)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C30H34O6/c1-15-12-20-23-27(5,6)30(23,36-18(4)31)25(35-26(33)19-10-8-7-9-11-19)17(3)29(20,34)22-13-16(2)24(32)28(22)14-21(15)28/h7-13,17,20-23,25,34H,14H2,1-6H3/t17-,20+,21?,22-,23-,25-,28?,29-,30-/m1/s1
InChIKey
JXEPALGFXRMQRF-XAGUCIKTSA-N
Compound name
[(1R,2R,11S,12R,14S,15R,16R)-14-acetyloxy-1-hydroxy-4,9,13,13,16-pentamethyl-5-oxo-15-pentacyclo[9.5.0.02,6.06,8.012,14]hexadeca-3,9-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.23553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.24281 206.3
[M+Na]+ 513.22475 212.8
[M-H]- 489.22825 214.6
[M+NH4]+ 508.26935 214.0
[M+K]+ 529.19869 213.7
[M+H-H2O]+ 473.23279 205.5
[M+HCOO]- 535.23373 211.1
[M+CH3COO]- 549.24938 212.1
[M+Na-2H]- 511.21020 204.6
[M]+ 490.23498 214.1
[M]- 490.23608 214.1
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.