CID 122178982

Chembl3581615

Structural Information

Molecular Formula
C35H56O7
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](C(C)(C)O)O)C)C
InChI
InChI=1S/C35H56O7/c1-19(2)15-27(37)42-26-11-12-32(7)23-10-13-34-18-35(34,33(23,8)25(36)17-24(32)30(26,3)4)14-9-21(34)20-16-22(41-29(20)39)28(38)31(5,6)40/h15,20-26,28-29,36,38-40H,9-14,16-18H2,1-8H3/t20-,21-,22+,23+,24-,25+,26-,28-,29+,32+,33-,34+,35+/m0/s1
InChIKey
ULPRUFZDHRGIDN-ASJQIXIDSA-N
Compound name
[(1S,2R,3R,5R,7S,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-3-hydroxy-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

588.4026 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.40988 228.6
[M+Na]+ 611.39182 230.8
[M-H]- 587.39532 232.0
[M+NH4]+ 606.43642 239.3
[M+K]+ 627.36576 229.8
[M+H-H2O]+ 571.39986 230.5
[M+HCOO]- 633.40080 220.2
[M+CH3COO]- 647.41645 254.3
[M+Na-2H]- 609.37727 224.4
[M]+ 588.40205 228.8
[M]- 588.40315 228.8
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.