CID 11225240

Armatinol a

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)COC(=O)C)O4)C
InChI
InChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27-30(34-27)16-22(32)11-14-29(30,17-33-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-/m1/s1
InChIKey
GRJLJZNDSQXXQB-BVNPTOFLSA-N
Compound name
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-5-hydroxy-16-methyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.35526 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 216.3
[M+Na]+ 495.34448 218.0
[M-H]- 471.34798 219.3
[M+NH4]+ 490.38908 228.0
[M+K]+ 511.31842 215.2
[M+H-H2O]+ 455.35252 211.8
[M+HCOO]- 517.35346 214.6
[M+CH3COO]- 531.36911 241.0
[M+Na-2H]- 493.32993 210.5
[M]+ 472.35471 216.1
[M]- 472.35581 216.1
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.