CID 3011630

Chembl518806

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)O)O)C
InChI
InChI=1S/C30H48O4/c1-16(2)17(3)9-10-18(4)20-12-13-21-19-11-14-23-28(5,6)26(33)22(31)15-29(23,7)24(19)25(32)27(34)30(20,21)8/h13,16,18,20,22-23,25-27,31-34H,3,9-12,14-15H2,1-2,4-8H3/t18-,20-,22-,23+,25-,26+,27+,29+,30-/m1/s1
InChIKey
VSLLBLZLLGISID-SNOMNCIYSA-N
Compound name
(2R,3R,5R,10S,11R,12R,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene-2,3,11,12-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.35526 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 218.7
[M+Na]+ 495.34448 222.4
[M-H]- 471.34798 217.4
[M+NH4]+ 490.38908 235.5
[M+K]+ 511.31842 216.3
[M+H-H2O]+ 455.35252 215.6
[M+HCOO]- 517.35346 218.3
[M+CH3COO]- 531.36911 238.9
[M+Na-2H]- 493.32993 211.1
[M]+ 472.35471 214.7
[M]- 472.35581 214.7
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.