CID 122178984

Chembl3581617

Structural Information

Molecular Formula
C35H54O7
SMILES
CC(=CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]45C[C@@]4([C@@]3([C@@H](C[C@H]2C1(C)C)O)C)CC[C@H]5[C@@H]6C[C@@H](O[C@H]6O)[C@H]7[C@](O7)(C)CO)C)C
InChI
InChI=1S/C35H54O7/c1-19(2)14-27(38)41-26-10-11-31(5)23-9-12-34-17-35(34,33(23,7)25(37)16-24(31)30(26,3)4)13-8-21(34)20-15-22(40-29(20)39)28-32(6,18-36)42-28/h14,20-26,28-29,36-37,39H,8-13,15-18H2,1-7H3/t20-,21-,22+,23+,24-,25+,26-,28-,29+,31+,32-,33-,34+,35+/m0/s1
InChIKey
CIYLCCAFXGFDDL-OANILYATSA-N
Compound name
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-3-hydroxy-15-[(2R,3S,5R)-2-hydroxy-5-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]oxolan-3-yl]-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.38696 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.39424 213.4
[M+Na]+ 609.37618 216.1
[M-H]- 585.37968 220.6
[M+NH4]+ 604.42078 219.1
[M+K]+ 625.35012 220.4
[M+H-H2O]+ 569.38422 216.1
[M+HCOO]- 631.38516 205.0
[M+CH3COO]- 645.40081 216.6
[M+Na-2H]- 607.36163 209.1
[M]+ 586.38641 218.8
[M]- 586.38751 218.8
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.