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]+ 491.242806 206.3
[M+Na]+ 513.224748 212.8
[M-H]- 489.228254 214.6
[M+NH4]+ 508.269353 214.0
[M+K]+ 529.198688 213.7
[M+H-H2O]+ 473.232790 205.5
[M+HCOO]- 535.233731 211.1
[M+CH3COO]- 549.249381 212.1
[M+Na-2H]- 511.210196 204.6
[M]+ 490.23498142 214.1
[M]- 490.23607858 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.