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]+ 473.362536 216.3
[M+Na]+ 495.344478 218.0
[M-H]- 471.347984 219.3
[M+NH4]+ 490.389083 228.0
[M+K]+ 511.318418 215.2
[M+H-H2O]+ 455.352520 211.8
[M+HCOO]- 517.353461 214.6
[M+CH3COO]- 531.369111 241.0
[M+Na-2H]- 493.329926 210.5
[M]+ 472.35471142 216.1
[M]- 472.35580858 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.