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]+ 473.362536 218.7
[M+Na]+ 495.344478 222.4
[M-H]- 471.347984 217.4
[M+NH4]+ 490.389083 235.5
[M+K]+ 511.318418 216.3
[M+H-H2O]+ 455.352520 215.6
[M+HCOO]- 517.353461 218.3
[M+CH3COO]- 531.369111 238.9
[M+Na-2H]- 493.329926 211.1
[M]+ 472.35471142 214.7
[M]- 472.35580858 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.