CID 486093

Chembl289757

Structural Information

Molecular Formula
C30H53NO
SMILES
C[C@H](CCCC(C)(C)N)C1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI
InChI=1S/C30H53NO/c1-20(10-9-16-26(2,3)31)21-13-18-30(8)23-11-12-24-27(4,5)25(32)15-17-28(24,6)22(23)14-19-29(21,30)7/h20-21,24-25,32H,9-19,31H2,1-8H3/t20-,21?,24?,25+,28-,29-,30+/m1/s1
InChIKey
IHJMWZWIJOZWNP-XKWTWVPISA-N
Compound name
(3S,10S,13R,14R)-17-[(2R)-6-amino-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.41272 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.42000 215.3
[M+Na]+ 466.40194 218.3
[M-H]- 442.40544 216.4
[M+NH4]+ 461.44654 236.3
[M+K]+ 482.37588 211.8
[M+H-H2O]+ 426.40998 209.9
[M+HCOO]- 488.41092 218.3
[M+CH3COO]- 502.42657 238.7
[M+Na-2H]- 464.38739 212.5
[M]+ 443.41217 209.5
[M]- 443.41327 209.5
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.