CID 44407188

Chembl202235

Structural Information

Molecular Formula
C29H44O3
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C)C(C)C
InChI
InChI=1S/C29H44O3/c1-7-21(19(2)3)9-8-20(4)23-10-11-24-26(23,5)14-13-25-27(6)15-12-22(30)18-28(27)16-17-29(24,25)32-31-28/h8-9,13,16-17,19-24,30H,7,10-12,14-15,18H2,1-6H3/b9-8+/t20-,21-,22+,23-,24-,26-,27-,28-,29+/m1/s1
InChIKey
YXXHYKUZOXXRTH-RARRPLSXSA-N
Compound name
(1S,2R,5R,6R,10R,13S,15S)-5-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.32904 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 207.7
[M+Na]+ 463.31826 208.4
[M-H]- 439.32176 207.3
[M+NH4]+ 458.36286 227.7
[M+K]+ 479.29220 204.5
[M+H-H2O]+ 423.32630 198.0
[M+HCOO]- 485.32724 203.7
[M+CH3COO]- 499.34289 211.9
[M+Na-2H]- 461.30371 207.8
[M]+ 440.32849 206.9
[M]- 440.32959 206.9
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.