CID 21579640

Arvenin iii

Structural Information

Molecular Formula
C36H54O12
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI
InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-28,30,37-38,41-43,45-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1
InChIKey
GOWXUGYRPHOTEQ-QYNXQQORSA-N
Compound name
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

678.3615 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.36878 243.0
[M+Na]+ 701.35072 247.9
[M-H]- 677.35422 240.9
[M+NH4]+ 696.39532 244.3
[M+K]+ 717.32466 239.0
[M+H-H2O]+ 661.35876 231.1
[M+HCOO]- 723.35970 246.2
[M+CH3COO]- 737.37535 271.6
[M+Na-2H]- 699.33617 262.4
[M]+ 678.36095 246.3
[M]- 678.36205 246.3
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

patents stripe