CID 21589810

Heteronemin

Structural Information

Molecular Formula
C29H44O6
SMILES
CC(=O)O[C@H]1C[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@H]([C@@]2([C@@H]5C1=CO[C@H]5OC(=O)C)C)O)(CCCC4(C)C)C)C
InChI
InChI=1S/C29H44O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-25,32H,8-14H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,27-,28+,29+/m0/s1
InChIKey
VYIQDOVNWPEWRJ-JVQIYTTCSA-N
Compound name
[(1S,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-acetyloxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

12
Patents

488.31378 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.32106 216.4
[M+Na]+ 511.30300 220.8
[M-H]- 487.30650 219.5
[M+NH4]+ 506.34760 235.1
[M+K]+ 527.27694 217.9
[M+H-H2O]+ 471.31104 210.1
[M+HCOO]- 533.31198 216.3
[M+CH3COO]- 547.32763 241.8
[M+Na-2H]- 509.28845 213.9
[M]+ 488.31323 214.8
[M]- 488.31433 214.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.