CID 11386309

Armatinol b

Structural Information

Molecular Formula
C30H50O5
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]([C@@]4([C@@]3(CC[C@@H](C4)O)COC(=O)C)O)O)C
InChI
InChI=1S/C30H50O5/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,17-35-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32-34H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30+/m1/s1
InChIKey
LAVASOSSYAPADQ-WVMCKFTRSA-N
Compound name
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

490.3658 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 225.1
[M+Na]+ 513.35502 224.5
[M-H]- 489.35852 222.9
[M+NH4]+ 508.39962 240.5
[M+K]+ 529.32896 219.8
[M+H-H2O]+ 473.36306 221.2
[M+HCOO]- 535.36400 222.5
[M+CH3COO]- 549.37965 239.5
[M+Na-2H]- 511.34047 216.7
[M]+ 490.36525 218.6
[M]- 490.36635 218.6
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.